(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide

C22H24N2O3S — CID 95094958

IUPAC(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)C[C@@H](C)CC4)cc1
InChIInChI=1S/C22H24N2O3S/c1-11(2)13-5-7-14(8-6-13)23-20(26)18-19(25)17-15-9-4-12(3)10-16(15)28-22(17)24-21(18)27/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,26)(H2,24,25,27)/t12-/m0/s1
InChIKeySDIKHXOZBYHDHG-LBPRGKRZSA-N
MW396.51 g/mol
LogP4.80
Rot. Bonds3

About (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide

(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (PubChem CID 95094958) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
PubChem CID95094958
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)C[C@@H](C)CC4)cc1
InChIInChI=1S/C22H24N2O3S/c1-11(2)13-5-7-14(8-6-13)23-20(26)18-19(25)17-15-9-4-12(3)10-16(15)28-22(17)24-21(18)27/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,26)(H2,24,25,27)/t12-/m0/s1
InChIKeySDIKHXOZBYHDHG-LBPRGKRZSA-N
XLogP4.80
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (CID 95094958) is (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is CC(C)c1ccc(NC(=O)c2c(O)c3c4c(sc3[nH]c2=O)C[C@@H](C)CC4)cc1.
What is the InChIKey of (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is SDIKHXOZBYHDHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-11(2)13-5-7-14(8-6-13)23-20(26)18-19(25)17-15-9-4-12(3)10-16(15)28-22(17)24-21(18)27/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,26)(H2,24,25,27)/t12-/m0/s1.
What are the key properties of (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 4.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 95094958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).