2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid

C20H17NO3S — CID 10269392

IUPAC2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid
SMILESC/C(=C\C(=O)Nc1cccc(C)c1C(=O)O)c1ccc2ccsc2c1
InChIInChI=1S/C20H17NO3S/c1-12-4-3-5-16(19(12)20(23)24)21-18(22)10-13(2)15-7-6-14-8-9-25-17(14)11-15/h3-11H,1-2H3,(H,21,22)(H,23,24)/b13-10+
InChIKeyHMLYTYWAHXGABJ-JLHYYAGUSA-N
MW351.43 g/mol
LogP4.95
Rot. Bonds4

About 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid

2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid (PubChem CID 10269392) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid
PubChem CID10269392
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid
SMILESC/C(=C\C(=O)Nc1cccc(C)c1C(=O)O)c1ccc2ccsc2c1
InChIInChI=1S/C20H17NO3S/c1-12-4-3-5-16(19(12)20(23)24)21-18(22)10-13(2)15-7-6-14-8-9-25-17(14)11-15/h3-11H,1-2H3,(H,21,22)(H,23,24)/b13-10+
InChIKeyHMLYTYWAHXGABJ-JLHYYAGUSA-N
XLogP4.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(Thiophene-2-amido)benzoic acid
CID 643302
3-[(4-Methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid
CID 164621154
2-(2-Thiophen-2-yl-acetylamino)-benzoic acid
CID 652212
3-[(Biphenyl-4-ylcarbonyl)amino]thiophene-2-carboxylic acid
CID 9949115
5-[[3-Carboxy-4-(thiophene-2-carbonylamino)phenyl]methyl]-2-(thiophene-2-carbonylamino)benzoic acid
CID 1822924
Benzoic acid, 2-((1-oxo-3-(2-thienyl)-2-propenyl)amino)-
CID 6229143
Benzoic acid, 2-((1-oxo-3-(3-thienyl)-2-propenyl)amino)-
CID 6447794
2-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 728434
Methyl 3-(3,4-dimethylbenzamido)benzo[b]thiophene-2-carboxylate
CID 3388604
5-Phenyl-3-[(4-phenylbenzoyl)amino]thiophene-2-carboxylic acid
CID 76332778
3-(4-Methyl-benzoylamino)-5-phenyl-thiophene-2-carboxylic acid
CID 503527
3-(2-Methyl-benzoylamino)-5-phenyl-thiophene-2-carboxylic acid
CID 3008420

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid?
The IUPAC name of 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid (CID 10269392) is 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid?
The canonical SMILES for 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid is C/C(=C\C(=O)Nc1cccc(C)c1C(=O)O)c1ccc2ccsc2c1.
What is the InChIKey of 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid?
The InChIKey is HMLYTYWAHXGABJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-12-4-3-5-16(19(12)20(23)24)21-18(22)10-13(2)15-7-6-14-8-9-25-17(14)11-15/h3-11H,1-2H3,(H,21,22)(H,23,24)/b13-10+.
What are the key properties of 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid?
2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid has a molecular weight of 351.43 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(1-benzothiophen-6-yl)but-2-enoyl]amino]-6-methylbenzoic acid is sourced from PubChem (CID 10269392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).