3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid

C16H13NO4S — CID 75513256

IUPAC3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1coc2ccccc12)c1cccs1
InChIInChI=1S/C16H13NO4S/c18-15(19)8-12(14-6-3-7-22-14)17-16(20)11-9-21-13-5-2-1-4-10(11)13/h1-7,9,12H,8H2,(H,17,20)(H,18,19)
InChIKeyYTSQCHMLDASVOH-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.44
Rot. Bonds5

About 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid

3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 75513256) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID75513256
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1coc2ccccc12)c1cccs1
InChIInChI=1S/C16H13NO4S/c18-15(19)8-12(14-6-3-7-22-14)17-16(20)11-9-21-13-5-2-1-4-10(11)13/h1-7,9,12H,8H2,(H,17,20)(H,18,19)
InChIKeyYTSQCHMLDASVOH-UHFFFAOYSA-N
XLogP3.44
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350832
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
(4R)-4-(1-benzofuran-3-carbonylamino)pentanoic acid
CID 95359138
N-[(2R)-1-hydroxypropan-2-yl]-1-benzofuran-3-carboxamide
CID 79031060
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106993309
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
N-[(2R)-1-aminopropan-2-yl]-1-benzofuran-3-carboxamide
CID 104872934
3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66482357
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-(1H-indole-7-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 75512233
3-(2,3-dihydro-1H-indene-4-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 167960254

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid (CID 75513256) is 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC(=O)c1coc2ccccc12)c1cccs1.
What is the InChIKey of 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is YTSQCHMLDASVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c18-15(19)8-12(14-6-3-7-22-14)17-16(20)11-9-21-13-5-2-1-4-10(11)13/h1-7,9,12H,8H2,(H,17,20)(H,18,19).
What are the key properties of 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid?
3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 315.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-carbonylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 75513256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).