AN-12-H5

CAT: 0607-BA1641-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA1641-1Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1193340-31-6

Form

A solid

Molecular Formula

C24H23N3O4S3

Molecular Weight

513.65

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

CID 11866397

CAS Number	1193340-31-6
PubChem CID	11866397
IUPAC Name	N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]thiophene-2-sulfonamide
Molecular Formula	C24H23N3O4S3
Molecular Weight	513.7
XLogP	3.8
Topological Polar Surface Area	158
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	34
Formal Charge	0
Complexity	871

SMILES

CSC1=CC=C(C=C1)C2=CC3=C(C=C2)NC(=O)[C@@H]4C[C@H](CCN4C3=O)NS(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C24H23N3O4S3/c1-32-18-7-4-15(5-8-18)16-6-9-20-19(13-16)24(29)27-11-10-17(14-21(27)23(28)25-20)26-34(30,31)22-3-2-12-33-22/h2-9,12-13,17,21,26H,10-11,14H2,1H3,(H,25,28)/t17-,21-/m0/s1

InChIKey

KMEQIEMNQWFPPZ-UWJYYQICSA-N

Chemical Structure

2D Structure

CAS: 1193340-31-6

CID: 11866397

Formula: C24H23N3O4S3

MW: 513.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	513.7
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	513.08506974
Monoisotopic Mass	513.08506974
Topological Polar Surface Area	158 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	871
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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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