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

C20H17F3N2O4S — CID 95094915

IUPAC(7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-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(OC(F)(F)F)cc4)c(O)c23)C1
InChIInChI=1S/C20H17F3N2O4S/c1-9-2-7-12-13(8-9)30-19-14(12)16(26)15(18(28)25-19)17(27)24-10-3-5-11(6-4-10)29-20(21,22)23/h3-6,9H,2,7-8H2,1H3,(H,24,27)(H2,25,26,28)/t9-/m1/s1
InChIKeyZGFFCYJNGAXRGA-SECBINFHSA-N
MW438.43 g/mol
LogP4.57
Rot. Bonds3

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

(7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (PubChem CID 95094915) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
PubChem CID95094915
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name(7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-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(OC(F)(F)F)cc4)c(O)c23)C1
InChIInChI=1S/C20H17F3N2O4S/c1-9-2-7-12-13(8-9)30-19-14(12)16(26)15(18(28)25-19)17(27)24-10-3-5-11(6-4-10)29-20(21,22)23/h3-6,9H,2,7-8H2,1H3,(H,24,27)(H2,25,26,28)/t9-/m1/s1
InChIKeyZGFFCYJNGAXRGA-SECBINFHSA-N
XLogP4.57
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
N-(3,5-dichlorophenyl)-4-hydroxy-7-methyl-2-oxo-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733460
4-hydroxy-2-oxo-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide
CID 54733435
2-amino-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17379210
7-hydroxy-5-oxo-N-[4-(trifluoromethoxy)phenyl]-4H-thieno[3,2-b]pyridine-6-carboxamide
CID 54734381
2-acetamido-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3597995
N-(3,5-dimethoxyphenyl)-3-hydroxy-5-oxo-8-thia-6-azatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-triene-4-carboxamide
CID 54733531
N-(4-methoxyphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3153411
2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 31390246
methyl 4-[[2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40883609
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935

Frequently Asked Questions

What is the IUPAC name of (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide (CID 95094915) is (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-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(OC(F)(F)F)cc4)c(O)c23)C1.
What is the InChIKey of (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is ZGFFCYJNGAXRGA-SECBINFHSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-9-2-7-12-13(8-9)30-19-14(12)16(26)15(18(28)25-19)17(27)24-10-3-5-11(6-4-10)29-20(21,22)23/h3-6,9H,2,7-8H2,1H3,(H,24,27)(H2,25,26,28)/t9-/m1/s1.
What are the key properties of (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide?
(7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 438.43 g/mol, XLogP of 4.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-hydroxy-7-methyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 95094915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).