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

C23H21NO3S — CID 66603419

IUPAC2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid
SMILESCc1nc2sc3c(c2c(-c2cc4ccccc4o2)c1C(C)C(=O)O)CCCC3
InChIInChI=1S/C23H21NO3S/c1-12(23(25)26)19-13(2)24-22-20(15-8-4-6-10-18(15)28-22)21(19)17-11-14-7-3-5-9-16(14)27-17/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,25,26)
InChIKeyRYDDNEHGKFNLJT-UHFFFAOYSA-N
MW391.49 g/mol
LogP6.08
Rot. Bonds3

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

2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid (PubChem CID 66603419) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid
PubChem CID66603419
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid
SMILESCc1nc2sc3c(c2c(-c2cc4ccccc4o2)c1C(C)C(=O)O)CCCC3
InChIInChI=1S/C23H21NO3S/c1-12(23(25)26)19-13(2)24-22-20(15-8-4-6-10-18(15)28-22)21(19)17-11-14-7-3-5-9-16(14)27-17/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,25,26)
InChIKeyRYDDNEHGKFNLJT-UHFFFAOYSA-N
XLogP6.08
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-(1-benzofuran-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 91137001
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-[4-(1,3-benzodioxol-5-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66597323
2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
CID 4792888
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768
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
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
2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 8966730
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
(1S)-1-ethoxy-1-[4-(2-hydroxy-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propan-2-one
CID 136999285
(1S)-1-[4-(2-fluoro-4-methylphenyl)-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 67890945

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid?
The IUPAC name of 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) is 2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid.
What is the SMILES notation for 2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid?
The canonical SMILES for 2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid is Cc1nc2sc3c(c2c(-c2cc4ccccc4o2)c1C(C)C(=O)O)CCCC3.
What is the InChIKey of 2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid?
The InChIKey is RYDDNEHGKFNLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-12(23(25)26)19-13(2)24-22-20(15-8-4-6-10-18(15)28-22)21(19)17-11-14-7-3-5-9-16(14)27-17/h3,5,7,9,11-12H,4,6,8,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid?
2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid has a molecular weight of 391.49 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-yl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]propanoic acid is sourced from PubChem (CID 66603419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).