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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).