2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid

C25H21NO2S2 — CID 4792888

IUPAC2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
SMILESCc1nc2sc3c(c2c(-c2ccccc2)c1Sc1ccccc1C(=O)O)CCCC3
InChIInChI=1S/C25H21NO2S2/c1-15-23(29-20-14-8-6-12-18(20)25(27)28)21(16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)30-24(22)26-15/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3,(H,27,28)
InChIKeyGXRSIWGVOKXLQX-UHFFFAOYSA-N
MW431.58 g/mol
LogP7.00
Rot. Bonds4

About 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid

2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid (PubChem CID 4792888) has the molecular formula C25H21NO2S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
PubChem CID4792888
Molecular FormulaC25H21NO2S2
Molecular Weight431.58 g/mol
Exact Mass431.10
IUPAC Name2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
SMILESCc1nc2sc3c(c2c(-c2ccccc2)c1Sc1ccccc1C(=O)O)CCCC3
InChIInChI=1S/C25H21NO2S2/c1-15-23(29-20-14-8-6-12-18(20)25(27)28)21(16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)30-24(22)26-15/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3,(H,27,28)
InChIKeyGXRSIWGVOKXLQX-UHFFFAOYSA-N
XLogP7.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid with MolForge

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Related Compounds

2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 8966730
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
2-[4-(4-aminophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67637288
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768
2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 694866
2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid
CID 66603419
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
CID 66603347
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
1-[4-(6-methoxy-3-pyridinyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 67890949

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid (CID 4792888) is 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid is Cc1nc2sc3c(c2c(-c2ccccc2)c1Sc1ccccc1C(=O)O)CCCC3.
What is the InChIKey of 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid?
The InChIKey is GXRSIWGVOKXLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S2/c1-15-23(29-20-14-8-6-12-18(20)25(27)28)21(16-9-3-2-4-10-16)22-17-11-5-7-13-19(17)30-24(22)26-15/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3,(H,27,28).
What are the key properties of 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid?
2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid has a molecular weight of 431.58 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 4792888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).