(3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

C28H23ClN4O3S — CID 143232690

IUPAC(3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESO=C(Nc1ccc(-n2ccccc2=S)cc1)[C@@H]1Cc2cc(O)ccc2CN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H23ClN4O3S/c29-20-5-7-22(8-6-20)31-28(36)33-17-18-4-13-24(34)15-19(18)16-25(33)27(35)30-21-9-11-23(12-10-21)32-14-2-1-3-26(32)37/h1-15,25,34H,16-17H2,(H,30,35)(H,31,36)/t25-/m0/s1
InChIKeyKRRCXXKTKRYAJG-VWLOTQADSA-N
MW531.04 g/mol
LogP6.16
Rot. Bonds4

About (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

(3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (PubChem CID 143232690) has the molecular formula C28H23ClN4O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
PubChem CID143232690
Molecular FormulaC28H23ClN4O3S
Molecular Weight531.04 g/mol
Exact Mass530.12
IUPAC Name(3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESO=C(Nc1ccc(-n2ccccc2=S)cc1)[C@@H]1Cc2cc(O)ccc2CN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C28H23ClN4O3S/c29-20-5-7-22(8-6-20)31-28(36)33-17-18-4-13-24(34)15-19(18)16-25(33)27(35)30-21-9-11-23(12-10-21)32-14-2-1-3-26(32)37/h1-15,25,34H,16-17H2,(H,30,35)(H,31,36)/t25-/m0/s1
InChIKeyKRRCXXKTKRYAJG-VWLOTQADSA-N
XLogP6.16
TPSA86.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane
CID 143868710
(4R)-3-N-(4-chlorophenyl)-4-N-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-thiazolidine-3,4-dicarboxamide
CID 66593480
(3R)-2-N-(4-chlorophenyl)-3-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane;formaldehyde;pentanal
CID 143454835
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
4-N-(4-chlorophenyl)-5-N-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-dioxolane-4,5-dicarboxamide
CID 11561249
(4S)-N-(4-chlorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747644
(2R,4R)-1-N-(4-chlorophenyl)-4-ethoxy-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 44582222
1-N-(4-chlorophenyl)-4-hydroxy-2-N-[4-(triazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 21026021
1-N-(4-chlorophenyl)-2-N-[4-(2-oxopyrazin-1-yl)phenyl]-2,5-dihydropyrrole-1,2-dicarboxamide
CID 66593440
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926

Frequently Asked Questions

What is the IUPAC name of (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The IUPAC name of (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (CID 143232690) is (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.
What is the SMILES notation for (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The canonical SMILES for (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is O=C(Nc1ccc(-n2ccccc2=S)cc1)[C@@H]1Cc2cc(O)ccc2CN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The InChIKey is KRRCXXKTKRYAJG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H23ClN4O3S/c29-20-5-7-22(8-6-20)31-28(36)33-17-18-4-13-24(34)15-19(18)16-25(33)27(35)30-21-9-11-23(12-10-21)32-14-2-1-3-26(32)37/h1-15,25,34H,16-17H2,(H,30,35)(H,31,36)/t25-/m0/s1.
What are the key properties of (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
(3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide has a molecular weight of 531.04 g/mol, XLogP of 6.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-N-(4-chlorophenyl)-6-hydroxy-3-N-[4-(2-sulfanylidene-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is sourced from PubChem (CID 143232690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).