Antiviral agent 30

CAT: 0931-T79128-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T79128-01Size:25 mg

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CAS Number

381731-49-3

Target

RSV, HCV Protease, Others

Related Pathways

Others, Proteases/Proteasome, Microbiology/Virology

Bioactivity

Antiviral Agent 30 (Example 118) is an active compound against HCV and RSV with an inhibitory concentration (IC 50) of greater than 25μM [1].

Smiles

C(OCC)(=O)C=1C2=C(SC1NC(CCN3CCC(C)CC3)=O)CCCCC2

Molecular Formula

C21H32N2O3S

Molecular Weight

392.56

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Antiviral agent 30

CAS Number	381731-49-3
PubChem CID	1586888
IUPAC Name	ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Molecular Formula	C21H32N2O3S
Molecular Weight	392.6
XLogP	4.9
Topological Polar Surface Area	86.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	27
Formal Charge	0
Complexity	508

SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CCN3CCC(CC3)C

InChI

InChI=1S/C21H32N2O3S/c1-3-26-21(25)19-16-7-5-4-6-8-17(16)27-20(19)22-18(24)11-14-23-12-9-15(2)10-13-23/h15H,3-14H2,1-2H3,(H,22,24)

InChIKey

MYYREYNATUCYBC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 381731-49-3

CID: 1586888

Formula: C21H32N2O3S

MW: 392.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	392.6
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	392.21336406
Monoisotopic Mass	392.21336406
Topological Polar Surface Area	86.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	508
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Chemical Information

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