N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

C23H20N4O3S3 — CID 18911139

IUPACN-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)c4cccs4)c3)c2C#N)C1
InChIInChI=1S/C23H20N4O3S3/c1-14(28)27-8-7-17-18(11-24)23(33-20(17)12-27)26-21(29)13-32-16-5-2-4-15(10-16)25-22(30)19-6-3-9-31-19/h2-6,9-10H,7-8,12-13H2,1H3,(H,25,30)(H,26,29)
InChIKeyDPFKRYMBJCASQY-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.57
Rot. Bonds6

About N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18911139) has the molecular formula C23H20N4O3S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18911139
Molecular FormulaC23H20N4O3S3
Molecular Weight496.64 g/mol
Exact Mass496.07
IUPAC NameN-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)c4cccs4)c3)c2C#N)C1
InChIInChI=1S/C23H20N4O3S3/c1-14(28)27-8-7-17-18(11-24)23(33-20(17)12-27)26-21(29)13-32-16-5-2-4-15(10-16)25-22(30)19-6-3-9-31-19/h2-6,9-10H,7-8,12-13H2,1H3,(H,25,30)(H,26,29)
InChIKeyDPFKRYMBJCASQY-UHFFFAOYSA-N
XLogP4.57
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18911271
N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18909555
N-[(E)-3-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051407
tert-butyl 2-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 19053520
tert-butyl 2-[[2-[3-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 18909028
tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 18910744
methyl 6-acetyl-2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18911406
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-methylsulfanylbenzamide
CID 7266903
N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911436
N-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18909522
N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18909753
tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 19053916

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18911139) is N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)CSc3cccc(NC(=O)c4cccs4)c3)c2C#N)C1.
What is the InChIKey of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is DPFKRYMBJCASQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S3/c1-14(28)27-8-7-17-18(11-24)23(33-20(17)12-27)26-21(29)13-32-16-5-2-4-15(10-16)25-22(30)19-6-3-9-31-19/h2-6,9-10H,7-8,12-13H2,1H3,(H,25,30)(H,26,29).
What are the key properties of N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18911139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).