3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid

C18H19N3O4S — CID 119351514

IUPAC3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIInChI=1S/C18H19N3O4S/c22-14(23)7-9-20-17(25)15-12-5-1-2-6-13(12)26-18(15)21-16(24)11-4-3-8-19-10-11/h3-4,8,10H,1-2,5-7,9H2,(H,20,25)(H,21,24)(H,22,23)
InChIKeyQOLOOSJTZSBSTH-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.48
Rot. Bonds6

About 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid

3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid (PubChem CID 119351514) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
PubChem CID119351514
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIInChI=1S/C18H19N3O4S/c22-14(23)7-9-20-17(25)15-12-5-1-2-6-13(12)26-18(15)21-16(24)11-4-3-8-19-10-11/h3-4,8,10H,1-2,5-7,9H2,(H,20,25)(H,21,24)(H,22,23)
InChIKeyQOLOOSJTZSBSTH-UHFFFAOYSA-N
XLogP2.48
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 17172854
N-[3-(pyridin-2-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]pyridine-3-carboxamide
CID 171346498
5-oxo-5-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]pentanoic acid
CID 17379597
3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 82033564
2-[(4-chlorobenzoyl)amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1033202
N-[3-[(1-methylbenzimidazol-2-yl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 60575647
N-[3-(piperazine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 119402303
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053
N-[3-[(4-carbamoyl-3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 56585362
3-[[5-ethyl-2-(pyridine-3-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033552
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
N-[3-(5-oxo-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 166190614

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid (CID 119351514) is 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2.
What is the InChIKey of 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid?
The InChIKey is QOLOOSJTZSBSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-14(23)7-9-20-17(25)15-12-5-1-2-6-13(12)26-18(15)21-16(24)11-4-3-8-19-10-11/h3-4,8,10H,1-2,5-7,9H2,(H,20,25)(H,21,24)(H,22,23).
What are the key properties of 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid?
3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid has a molecular weight of 373.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119351514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).