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

C19H19N3O5S2 — CID 95094952

IUPAC(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESC[C@H]1CCc2c(sc3[nH]c(=O)c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)c(O)c23)C1
InChIInChI=1S/C19H19N3O5S2/c1-9-2-7-12-13(8-9)28-19-14(12)16(23)15(18(25)22-19)17(24)21-10-3-5-11(6-4-10)29(20,26)27/h3-6,9H,2,7-8H2,1H3,(H,21,24)(H2,20,26,27)(H2,22,23,25)/t9-/m0/s1
InChIKeyNAAUGFLBQNLTKA-VIFPVBQESA-N
MW433.51 g/mol
LogP2.32
Rot. Bonds3

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

(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (PubChem CID 95094952) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-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-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
PubChem CID95094952
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
SMILESC[C@H]1CCc2c(sc3[nH]c(=O)c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)c(O)c23)C1
InChIInChI=1S/C19H19N3O5S2/c1-9-2-7-12-13(8-9)28-19-14(12)16(23)15(18(25)22-19)17(24)21-10-3-5-11(6-4-10)29(20,26)27/h3-6,9H,2,7-8H2,1H3,(H,21,24)(H2,20,26,27)(H2,22,23,25)/t9-/m0/s1
InChIKeyNAAUGFLBQNLTKA-VIFPVBQESA-N
XLogP2.32
TPSA142.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-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-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (CID 95094952) is (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-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-sulfamoylphenyl)-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-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is C[C@H]1CCc2c(sc3[nH]c(=O)c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)c(O)c23)C1.
What is the InChIKey of (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is NAAUGFLBQNLTKA-VIFPVBQESA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-9-2-7-12-13(8-9)28-19-14(12)16(23)15(18(25)22-19)17(24)21-10-3-5-11(6-4-10)29(20,26)27/h3-6,9H,2,7-8H2,1H3,(H,21,24)(H2,20,26,27)(H2,22,23,25)/t9-/m0/s1.
What are the key properties of (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
(7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 2.32, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-hydroxy-7-methyl-2-oxo-N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 95094952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).