methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate

C17H16N2O4S — CID 44918669

IUPACmethyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C17H16N2O4S/c1-10-13(15(18)21)16(24-14(10)17(22)23-2)19-12(20)9-8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,18,21)(H,19,20)/b9-8+
InChIKeyYOEDJGJPATXYFV-CMDGGOBGSA-N
MW344.39 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate

methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 44918669) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID44918669
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)/C=C/c2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C17H16N2O4S/c1-10-13(15(18)21)16(24-14(10)17(22)23-2)19-12(20)9-8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,18,21)(H,19,20)/b9-8+
InChIKeyYOEDJGJPATXYFV-CMDGGOBGSA-N
XLogP2.59
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 898942
5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1192055
dimethyl 5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1222857
propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 2862870
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1303900
5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylic acid
CID 22300103
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4117913
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
5-(carboxymethyl)-4-methyl-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylic acid
CID 3064740

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate (CID 44918669) is methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)/C=C/c2ccccc2)c(C(N)=O)c1C.
What is the InChIKey of methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is YOEDJGJPATXYFV-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-10-13(15(18)21)16(24-14(10)17(22)23-2)19-12(20)9-8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,18,21)(H,19,20)/b9-8+.
What are the key properties of methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 44918669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).