methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate

C16H14ClNO4S — CID 26583308

IUPACmethyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H14ClNO4S/c1-22-16(21)10-2-4-11(5-3-10)18-15(20)9-6-12(19)13-7-8-14(17)23-13/h2-5,7-8H,6,9H2,1H3,(H,18,20)
InChIKeyFWYQQTGKPAHFOR-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.79
Rot. Bonds6

About methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate

methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate (PubChem CID 26583308) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
PubChem CID26583308
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Namemethyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H14ClNO4S/c1-22-16(21)10-2-4-11(5-3-10)18-15(20)9-6-12(19)13-7-8-14(17)23-13/h2-5,7-8H,6,9H2,1H3,(H,18,20)
InChIKeyFWYQQTGKPAHFOR-UHFFFAOYSA-N
XLogP3.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

4-(5-chlorothiophen-2-yl)-4-oxo-N-(4-sulfamoylphenyl)butanamide
CID 4843093
4-(5-chlorothiophen-2-yl)-N-methoxy-4-oxobutanamide
CID 43054602
ethyl 4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]benzoate
CID 30270993
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
4-(5-chlorothiophen-2-yl)-4-oxo-N-(3-propan-2-ylphenyl)butanamide
CID 18128072
3-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]-4-methoxybenzamide
CID 55964273
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 5-chlorothiophene-2-carboxylate
CID 7146518
methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
CID 40724039
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
4-(5-chlorothiophen-2-yl)-N-[4-(1-methylbenzimidazol-2-yl)phenyl]-4-oxobutanamide
CID 56527841
methyl 4-[[4-(3-methoxyphenyl)-4-oxobutanoyl]amino]benzoate
CID 110424348
4-(5-chlorothiophen-2-yl)-N-(2,3-dimethylphenyl)-4-oxobutanamide
CID 26538534

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate (CID 26583308) is methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate?
The InChIKey is FWYQQTGKPAHFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c1-22-16(21)10-2-4-11(5-3-10)18-15(20)9-6-12(19)13-7-8-14(17)23-13/h2-5,7-8H,6,9H2,1H3,(H,18,20).
What are the key properties of methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate?
methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate has a molecular weight of 351.81 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 26583308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).