CID-1067700 10mg

CAT: 0628-A21560-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A21560-10Size:10 mg

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CAS Number

314042-01-8

Chemical Information

Cid-1067700

2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid is a thienopyran.

CAS Number	314042-01-8
PubChem CID	1067700
IUPAC Name	2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid
Molecular Formula	C18H18N2O4S2
Molecular Weight	390.5
XLogP	3.4
Topological Polar Surface Area	148
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	578

SMILES

CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C18H18N2O4S2/c1-18(2)8-11-12(9-24-18)26-15(13(11)16(22)23)20-17(25)19-14(21)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,22,23)(H2,19,20,21,25)

InChIKey

ATSWBWHRHAQVFM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 314042-01-8

CID: 1067700

Formula: C18H18N2O4S2

MW: 390.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	390.5
XLogP3	3.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	390.07079941
Monoisotopic Mass	390.07079941
Topological Polar Surface Area	148 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	578
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

Catalog	Name
T7558-01	CID-1067700
C01098-01	CID-1067700 (ML282)
217737	Ras Superfamily GTPases GTP/GDP Binding Antagonist, CID 1067700
A8678-5.1	CID 755673
B5600-1	CID 5951923
B7635-50	CID 2745687
574629	CID-4785700
406608	CID-2011756
558407	CID-5951923
VPA58605-01	CID-797718