2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

C17H17NO4S — CID 28858590

IUPAC2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCOc1cccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)O)c1
InChIInChI=1S/C17H17NO4S/c1-10-11(2)23-16(15(10)17(20)21)18-14(19)8-7-12-5-4-6-13(9-12)22-3/h4-9H,1-3H3,(H,18,19)(H,20,21)/b8-7+
InChIKeyYESWJWFFZYFPED-BQYQJAHWSA-N
MW331.39 g/mol
LogP3.72
Rot. Bonds5

About 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid

2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 28858590) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID28858590
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCOc1cccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)O)c1
InChIInChI=1S/C17H17NO4S/c1-10-11(2)23-16(15(10)17(20)21)18-14(19)8-7-12-5-4-6-13(9-12)22-3/h4-9H,1-3H3,(H,18,19)(H,20,21)/b8-7+
InChIKeyYESWJWFFZYFPED-BQYQJAHWSA-N
XLogP3.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860339
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 26195549
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 8797787
5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid
CID 22300103
methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 27397472
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 6159506
3-(3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4800856
5-(carboxymethyl)-4-methyl-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylic acid
CID 3064740
ethyl 4,5-dimethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]thiophene-3-carboxylate
CID 18809015
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 3565725
2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 84561146

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid (CID 28858590) is 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid is COc1cccc(/C=C/C(=O)Nc2sc(C)c(C)c2C(=O)O)c1.
What is the InChIKey of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is YESWJWFFZYFPED-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-10-11(2)23-16(15(10)17(20)21)18-14(19)8-7-12-5-4-6-13(9-12)22-3/h4-9H,1-3H3,(H,18,19)(H,20,21)/b8-7+.
What are the key properties of 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid?
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 28858590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).