(4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide

C24H26N2O4S — CID 162686931

IUPAC(4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide
SMILESCOc1ccc(CN2C(=O)C(C(=S)Nc3ccccc3)=C(O)[C@H]3CCC[C@H]32)c(OC)c1
InChIInChI=1S/C24H26N2O4S/c1-29-17-12-11-15(20(13-17)30-2)14-26-19-10-6-9-18(19)22(27)21(24(26)28)23(31)25-16-7-4-3-5-8-16/h3-5,7-8,11-13,18-19,27H,6,9-10,14H2,1-2H3,(H,25,31)/t18-,19+/m0/s1
InChIKeyXEHFTWWDHUDEJU-RBUKOAKNSA-N
MW438.55 g/mol
LogP4.47
Rot. Bonds6

About (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide

(4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide (PubChem CID 162686931) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide.

Molecular Properties

Compound Name(4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide
PubChem CID162686931
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide
SMILESCOc1ccc(CN2C(=O)C(C(=S)Nc3ccccc3)=C(O)[C@H]3CCC[C@H]32)c(OC)c1
InChIInChI=1S/C24H26N2O4S/c1-29-17-12-11-15(20(13-17)30-2)14-26-19-10-6-9-18(19)22(27)21(24(26)28)23(31)25-16-7-4-3-5-8-16/h3-5,7-8,11-13,18-19,27H,6,9-10,14H2,1-2H3,(H,25,31)/t18-,19+/m0/s1
InChIKeyXEHFTWWDHUDEJU-RBUKOAKNSA-N
XLogP4.47
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide?
The IUPAC name of (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide (CID 162686931) is (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide.
What is the SMILES notation for (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide?
The canonical SMILES for (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide is COc1ccc(CN2C(=O)C(C(=S)Nc3ccccc3)=C(O)[C@H]3CCC[C@H]32)c(OC)c1.
What is the InChIKey of (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide?
The InChIKey is XEHFTWWDHUDEJU-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-29-17-12-11-15(20(13-17)30-2)14-26-19-10-6-9-18(19)22(27)21(24(26)28)23(31)25-16-7-4-3-5-8-16/h3-5,7-8,11-13,18-19,27H,6,9-10,14H2,1-2H3,(H,25,31)/t18-,19+/m0/s1.
What are the key properties of (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide?
(4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide has a molecular weight of 438.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide is sourced from PubChem (CID 162686931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).