4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate

C19H18NO5S- — CID 4748726

IUPAC4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C19H19NO5S/c1-10-5-6-13(9-11(10)2)16-12(3)26-18(17(16)19(24)25-4)20-14(21)7-8-15(22)23/h5-9H,1-4H3,(H,20,21)(H,22,23)/p-1
InChIKeyDARDLSOHWBBFCG-UHFFFAOYSA-M
MW372.42 g/mol
LogP2.37
Rot. Bonds5

About 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate

4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate (PubChem CID 4748726) has the molecular formula C19H18NO5S- and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate
PubChem CID4748726
Molecular FormulaC19H18NO5S-
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C19H19NO5S/c1-10-5-6-13(9-11(10)2)16-12(3)26-18(17(16)19(24)25-4)20-14(21)7-8-15(22)23/h5-9H,1-4H3,(H,20,21)(H,22,23)/p-1
InChIKeyDARDLSOHWBBFCG-UHFFFAOYSA-M
XLogP2.37
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19212358
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
methyl 4-(3,4-dimethylphenyl)-5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]thiophene-3-carboxylate
CID 110503186
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7454892
3-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 4605238
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19211787
4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4082486
methyl 3-amino-4-(3,4-dimethylphenyl)-5-methylthiophene-2-carboxylate
CID 83971383
methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19227070
methyl 4-(4-ethoxyphenyl)-5-methyl-2-[3-(3-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4649269
methyl 2-[[(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-4-(4-bromophenyl)-5-methylthiophene-3-carboxylate
CID 19228514

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate (CID 4748726) is 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate is COC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate?
The InChIKey is DARDLSOHWBBFCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19NO5S/c1-10-5-6-13(9-11(10)2)16-12(3)26-18(17(16)19(24)25-4)20-14(21)7-8-15(22)23/h5-9H,1-4H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate?
4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate has a molecular weight of 372.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4748726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).