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

C17H15NO6S — CID 22300103

IUPAC5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2sc(C(=O)O)c(C)c2C(=O)O)cc1
InChIInChI=1S/C17H15NO6S/c1-9-13(16(20)21)15(25-14(9)17(22)23)18-12(19)8-5-10-3-6-11(24-2)7-4-10/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b8-5+
InChIKeyATFSKBVCGXMMDP-VMPITWQZSA-N
MW361.38 g/mol
LogP3.11
Rot. Bonds6

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

5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid (PubChem CID 22300103) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid
PubChem CID22300103
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2sc(C(=O)O)c(C)c2C(=O)O)cc1
InChIInChI=1S/C17H15NO6S/c1-9-13(16(20)21)15(25-14(9)17(22)23)18-12(19)8-5-10-3-6-11(24-2)7-4-10/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b8-5+
InChIKeyATFSKBVCGXMMDP-VMPITWQZSA-N
XLogP3.11
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 28858590
5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1192055
propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 1001069
ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate
CID 5092745
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 44918669
5-(carboxymethyl)-4-methyl-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylic acid
CID 3064740
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008
3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid?
The IUPAC name of 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid (CID 22300103) is 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid?
The canonical SMILES for 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid is COc1ccc(/C=C/C(=O)Nc2sc(C(=O)O)c(C)c2C(=O)O)cc1.
What is the InChIKey of 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid?
The InChIKey is ATFSKBVCGXMMDP-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-9-13(16(20)21)15(25-14(9)17(22)23)18-12(19)8-5-10-3-6-11(24-2)7-4-10/h3-8H,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b8-5+.
What are the key properties of 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid?
5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid is sourced from PubChem (CID 22300103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).