(3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

C26H25N3O3S — CID 155552008

IUPAC(3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)cc1C#N
InChIInChI=1S/C26H25N3O3S/c1-16(2)15-29-24(22-9-6-12-33-22)23(19-7-4-5-8-20(19)26(29)31)25(30)28-18-10-11-21(32-3)17(13-18)14-27/h4-13,16,23-24H,15H2,1-3H3,(H,28,30)/t23-,24+/m0/s1
InChIKeyXKFKUPNBIZEMJY-BJKOFHAPSA-N
MW459.57 g/mol
LogP5.20
Rot. Bonds6

About (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 155552008) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID155552008
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name(3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)cc1C#N
InChIInChI=1S/C26H25N3O3S/c1-16(2)15-29-24(22-9-6-12-33-22)23(19-7-4-5-8-20(19)26(29)31)25(30)28-18-10-11-21(32-3)17(13-18)14-27/h4-13,16,23-24H,15H2,1-3H3,(H,28,30)/t23-,24+/m0/s1
InChIKeyXKFKUPNBIZEMJY-BJKOFHAPSA-N
XLogP5.20
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-Ethoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-YL)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 22549315
N-[3-(1,3-dioxo-2-benzo[de]isoquinolinyl)propyl]-N-(4-methoxyphenyl)-2-thiophenecarboxamide
CID 4986490
2-Methoxy-N-[1-(thiophene-2-carbonyl)-1,2,3,4-tetrahydroquinolin-6-YL]benzamide
CID 7498683
N-(3-chloro-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549208
N-(3,4-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549210
N-[(2-methoxyphenyl)methyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549224
N-(4-ethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549247
N-(2,5-dimethoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549248
N-(4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549348
N-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549401
2-cyclopentyl-N-(4-methoxyphenyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549488
(3S,4S)-N-(2-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92361910

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 155552008) is (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)cc1C#N.
What is the InChIKey of (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is XKFKUPNBIZEMJY-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-16(2)15-29-24(22-9-6-12-33-22)23(19-7-4-5-8-20(19)26(29)31)25(30)28-18-10-11-21(32-3)17(13-18)14-27/h4-13,16,23-24H,15H2,1-3H3,(H,28,30)/t23-,24+/m0/s1.
What are the key properties of (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 459.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-cyano-4-methoxyphenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 155552008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).