methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate

C15H14ClNO3S — CID 39952261

IUPACmethyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCc2ccsc2)c1
InChIInChI=1S/C15H14ClNO3S/c1-20-15(19)11-3-4-12(16)13(8-11)17-14(18)5-2-10-6-7-21-9-10/h3-4,6-9H,2,5H2,1H3,(H,17,18)
InChIKeyCYKMKVFVOFRTHR-UHFFFAOYSA-N
MW323.80 g/mol
LogP3.76
Rot. Bonds5

About methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate

methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate (PubChem CID 39952261) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate
PubChem CID39952261
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Namemethyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCc2ccsc2)c1
InChIInChI=1S/C15H14ClNO3S/c1-20-15(19)11-3-4-12(16)13(8-11)17-14(18)5-2-10-6-7-21-9-10/h3-4,6-9H,2,5H2,1H3,(H,17,18)
InChIKeyCYKMKVFVOFRTHR-UHFFFAOYSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-[[2-(3-thiophen-3-ylpropanoyloxy)acetyl]amino]benzoate
CID 8654333
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-thiophen-3-ylpropanamide
CID 55370603
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[3-[2-(4-methoxyphenyl)ethylamino]propanoylamino]benzoate
CID 109025961
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-3-thiophen-3-ylpropanamide
CID 31970051
4-chloro-3-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475929
methyl 4-chloro-3-[[4-(3-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424495

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate (CID 39952261) is methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCc2ccsc2)c1.
What is the InChIKey of methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate?
The InChIKey is CYKMKVFVOFRTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-20-15(19)11-3-4-12(16)13(8-11)17-14(18)5-2-10-6-7-21-9-10/h3-4,6-9H,2,5H2,1H3,(H,17,18).
What are the key properties of methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate?
methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate has a molecular weight of 323.80 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(3-thiophen-3-ylpropanoylamino)benzoate is sourced from PubChem (CID 39952261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).