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

C24H23ClN2O2S — CID 92704644

IUPAC(3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1cccs1
InChIInChI=1S/C24H23ClN2O2S/c1-15(2)14-27-22(20-8-5-13-30-20)21(18-6-3-4-7-19(18)24(27)29)23(28)26-17-11-9-16(25)10-12-17/h3-13,15,21-22H,14H2,1-2H3,(H,26,28)/t21-,22+/m0/s1
InChIKeyWFDGBVVOYKKDJG-FCHUYYIVSA-N
MW438.98 g/mol
LogP5.98
Rot. Bonds5

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

(3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 92704644) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID92704644
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC Name(3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1cccs1
InChIInChI=1S/C24H23ClN2O2S/c1-15(2)14-27-22(20-8-5-13-30-20)21(18-6-3-4-7-19(18)24(27)29)23(28)26-17-11-9-16(25)10-12-17/h3-13,15,21-22H,14H2,1-2H3,(H,26,28)/t21-,22+/m0/s1
InChIKeyWFDGBVVOYKKDJG-FCHUYYIVSA-N
XLogP5.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 92704644) is (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(Cl)cc2)[C@H]1c1cccs1.
What is the InChIKey of (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WFDGBVVOYKKDJG-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-15(2)14-27-22(20-8-5-13-30-20)21(18-6-3-4-7-19(18)24(27)29)23(28)26-17-11-9-16(25)10-12-17/h3-13,15,21-22H,14H2,1-2H3,(H,26,28)/t21-,22+/m0/s1.
What are the key properties of (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide?
(3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 438.98 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 92704644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).