methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

C15H12ClNO3S — CID 8909985

IUPACmethyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2cccs2)c1
InChIInChI=1S/C15H12ClNO3S/c1-20-15(19)10-4-6-12(16)13(9-10)17-14(18)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,17,18)/b7-5+
InChIKeyFMIVYFOVUHIKNM-FNORWQNLSA-N
MW321.79 g/mol
LogP3.84
Rot. Bonds4

About methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (PubChem CID 8909985) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
PubChem CID8909985
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Namemethyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2cccs2)c1
InChIInChI=1S/C15H12ClNO3S/c1-20-15(19)10-4-6-12(16)13(9-10)17-14(18)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,17,18)/b7-5+
InChIKeyFMIVYFOVUHIKNM-FNORWQNLSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
(E)-N-(3-chloro-2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 896718
methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 29454929
(Z)-N-(4-chloro-2-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 22306140
(E)-N-(2-methoxy-5-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 887907
N-(3,5-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 922899
(E)-N-(2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 2146472
(E)-N-[5-chloro-2-(dimethylamino)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 55336540
(E)-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 2101513
(E)-N-(2,4-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 922914
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209
methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 52548836

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (CID 8909985) is methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)/C=C/c2cccs2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The InChIKey is FMIVYFOVUHIKNM-FNORWQNLSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-20-15(19)10-4-6-12(16)13(9-10)17-14(18)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,17,18)/b7-5+.
What are the key properties of methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate has a molecular weight of 321.79 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 8909985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).