2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C32H29N3O3S — CID 4073744

IUPAC2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)C3C(=O)CCCC3=N2)c1
InChIInChI=1S/C32H29N3O3S/c1-21-7-5-10-24(17-21)34-29(37)20-39-32-26(18-33)30(31-27(35-32)11-6-12-28(31)36)23-13-15-25(16-14-23)38-19-22-8-3-2-4-9-22/h2-5,7-10,13-17,30-31H,6,11-12,19-20H2,1H3,(H,34,37)
InChIKeyJHSFCWGVDNYSRP-UHFFFAOYSA-N
MW535.67 g/mol
LogP6.59
Rot. Bonds8

About 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 4073744) has the molecular formula C32H29N3O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID4073744
Molecular FormulaC32H29N3O3S
Molecular Weight535.67 g/mol
Exact Mass535.19
IUPAC Name2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)C3C(=O)CCCC3=N2)c1
InChIInChI=1S/C32H29N3O3S/c1-21-7-5-10-24(17-21)34-29(37)20-39-32-26(18-33)30(31-27(35-32)11-6-12-28(31)36)23-13-15-25(16-14-23)38-19-22-8-3-2-4-9-22/h2-5,7-10,13-17,30-31H,6,11-12,19-20H2,1H3,(H,34,37)
InChIKeyJHSFCWGVDNYSRP-UHFFFAOYSA-N
XLogP6.59
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[[(4S)-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 6960744
2-[[(4R)-3-cyano-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1385067
N-(3-chloro-4-methylphenyl)-2-[[(4R)-5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1314686
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 5217924
2-[[5-cyano-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3788688
2-(3-methylphenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 113098761
2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1142272
3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
CID 91182231
2-[[3-cyano-6-[4-[(4-fluorophenyl)methoxy]phenyl]-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 5001763
2-[(3-cyano-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinolin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 3834388
2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2365611
methyl (3S,4R)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485912

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 4073744) is 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSC2=C(C#N)C(c3ccc(OCc4ccccc4)cc3)C3C(=O)CCCC3=N2)c1.
What is the InChIKey of 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is JHSFCWGVDNYSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3S/c1-21-7-5-10-24(17-21)34-29(37)20-39-32-26(18-33)30(31-27(35-32)11-6-12-28(31)36)23-13-15-25(16-14-23)38-19-22-8-3-2-4-9-22/h2-5,7-10,13-17,30-31H,6,11-12,19-20H2,1H3,(H,34,37).
What are the key properties of 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 535.67 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 4073744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).