N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide

C20H22N4O2S2 — CID 18894614

IUPACN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2
InChIInChI=1S/C20H22N4O2S2/c1-3-17(27-14-6-4-5-13(22)9-14)19(26)23-20-16(10-21)15-7-8-24(12(2)25)11-18(15)28-20/h4-6,9,17H,3,7-8,11,22H2,1-2H3,(H,23,26)
InChIKeyAAIQNYDFNWFVAX-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.62
Rot. Bonds5

About N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide (PubChem CID 18894614) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide
PubChem CID18894614
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC NameN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2
InChIInChI=1S/C20H22N4O2S2/c1-3-17(27-14-6-4-5-13(22)9-14)19(26)23-20-16(10-21)15-7-8-24(12(2)25)11-18(15)28-20/h4-6,9,17H,3,7-8,11,22H2,1-2H3,(H,23,26)
InChIKeyAAIQNYDFNWFVAX-UHFFFAOYSA-N
XLogP3.62
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-acetyl-2-[2-(3-aminophenyl)sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18894616
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-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18910776
4-[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898309
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-methylsulfanylbenzamide
CID 7266903
2-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897649
N-[(E)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19054080
N-[(Z)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 19053288
2,3,4,5-tetrachloro-6-[[3-[1-[[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897781
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19317473
2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 18908773
N-[(E)-3-[3-[1-[(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19054740

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide?
The IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide (CID 18894614) is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide?
The canonical SMILES for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide is CCC(Sc1cccc(N)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2.
What is the InChIKey of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide?
The InChIKey is AAIQNYDFNWFVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-3-17(27-14-6-4-5-13(22)9-14)19(26)23-20-16(10-21)15-7-8-24(12(2)25)11-18(15)28-20/h4-6,9,17H,3,7-8,11,22H2,1-2H3,(H,23,26).
What are the key properties of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide?
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide has a molecular weight of 414.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(3-aminophenyl)sulfanylbutanamide is sourced from PubChem (CID 18894614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).