3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid

C17H18N2O4S — CID 166262342

IUPAC3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
SMILESO=C(NC(C(=O)O)C(O)c1ccncc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18N2O4S/c20-15(10-5-7-18-8-6-10)14(17(22)23)19-16(21)13-9-11-3-1-2-4-12(11)24-13/h5-9,14-15,20H,1-4H2,(H,19,21)(H,22,23)
InChIKeyMKIKHEXVYWKWOV-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.94
Rot. Bonds5

About 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid

3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid (PubChem CID 166262342) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
PubChem CID166262342
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid
SMILESO=C(NC(C(=O)O)C(O)c1ccncc1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18N2O4S/c20-15(10-5-7-18-8-6-10)14(17(22)23)19-16(21)13-9-11-3-1-2-4-12(11)24-13/h5-9,14-15,20H,1-4H2,(H,19,21)(H,22,23)
InChIKeyMKIKHEXVYWKWOV-UHFFFAOYSA-N
XLogP1.94
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid 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

N-[(1R)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40551890
3,3-dimethyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)butanoic acid
CID 43467845
3,3-dimethyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 43467846
N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114300255
4-hydroxy-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)butanoic acid
CID 61243999
(2S)-2-hydroxy-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoic acid
CID 114006422
(2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 119367305
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid (CID 166262342) is 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid is O=C(NC(C(=O)O)C(O)c1ccncc1)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid?
The InChIKey is MKIKHEXVYWKWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-15(10-5-7-18-8-6-10)14(17(22)23)19-16(21)13-9-11-3-1-2-4-12(11)24-13/h5-9,14-15,20H,1-4H2,(H,19,21)(H,22,23).
What are the key properties of 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid?
3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid has a molecular weight of 346.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 166262342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).