N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

C20H19N3O3S2 — CID 54691635

IUPACN-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1
InChIInChI=1S/C20H19N3O3S2/c1-20(2,3)11-4-6-12(7-5-11)22-16(26)10-27-19-13(9-21)17-18(28-19)14(24)8-15(25)23-17/h4-8H,10H2,1-3H3,(H,22,26)(H2,23,24,25)
InChIKeyDVPCOODCRFDZCI-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.20
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide

N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide (PubChem CID 54691635) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
PubChem CID54691635
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1
InChIInChI=1S/C20H19N3O3S2/c1-20(2,3)11-4-6-12(7-5-11)22-16(26)10-27-19-13(9-21)17-18(28-19)14(24)8-15(25)23-17/h4-8H,10H2,1-3H3,(H,22,26)(H2,23,24,25)
InChIKeyDVPCOODCRFDZCI-UHFFFAOYSA-N
XLogP4.20
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 54691638
N-(1,3-benzothiazol-2-yl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide
CID 54691677
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 54734645
N-(4-chlorophenyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 6499526
2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54691588
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 6499519
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 6499544
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54693378
N-(4-cyanophenyl)-2-[(7-hydroxy-5-oxo-4H-[1,3]thiazolo[4,5-b]pyridin-2-yl)sulfanyl]acetamide
CID 54691572
2-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carboxamide
CID 54728841
2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54691594
2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 6499524

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide (CID 54691635) is N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide is CC(C)(C)c1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide?
The InChIKey is DVPCOODCRFDZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-20(2,3)11-4-6-12(7-5-11)22-16(26)10-27-19-13(9-21)17-18(28-19)14(24)8-15(25)23-17/h4-8H,10H2,1-3H3,(H,22,26)(H2,23,24,25).
What are the key properties of N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide?
N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 54691635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).