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

C18H16NO5S- — CID 4082486

IUPAC4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(Cc2ccccc2)c1C
InChIInChI=1S/C18H17NO5S/c1-11-13(10-12-6-4-3-5-7-12)25-17(16(11)18(23)24-2)19-14(20)8-9-15(21)22/h3-9H,10H2,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyHTYFKYNJJYRMJB-UHFFFAOYSA-M
MW358.40 g/mol
LogP1.68
Rot. Bonds6

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

4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate (PubChem CID 4082486) has the molecular formula C18H16NO5S- and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
PubChem CID4082486
Molecular FormulaC18H16NO5S-
Molecular Weight358.40 g/mol
Exact Mass358.08
IUPAC Name4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(Cc2ccccc2)c1C
InChIInChI=1S/C18H17NO5S/c1-11-13(10-12-6-4-3-5-7-12)25-17(16(11)18(23)24-2)19-14(20)8-9-15(21)22/h3-9H,10H2,1-2H3,(H,19,20)(H,21,22)/p-1
InChIKeyHTYFKYNJJYRMJB-UHFFFAOYSA-M
XLogP1.68
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 687585
methyl 5-benzyl-4-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1010283
5-benzyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1192055
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
5-benzyl-2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1303900
5-benzyl-2-[3-(2-chlorophenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 4506502
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1276315
4-[(5-benzyl-3-carbamoyl-4-methylthiophen-2-yl)amino]-4-oxobutanoate
CID 4078615
4-[[4-(3,4-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobut-2-enoate
CID 4748726
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7454892
methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 23938336
4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4051680

Frequently Asked Questions

What is the IUPAC name of 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The IUPAC name of 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate (CID 4082486) is 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate is COC(=O)c1c(NC(=O)C=CC(=O)[O-])sc(Cc2ccccc2)c1C.
What is the InChIKey of 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate?
The InChIKey is HTYFKYNJJYRMJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17NO5S/c1-11-13(10-12-6-4-3-5-7-12)25-17(16(11)18(23)24-2)19-14(20)8-9-15(21)22/h3-9H,10H2,1-2H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate?
4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate has a molecular weight of 358.40 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 4082486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).