[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

C16H14ClNO3S — CID 4997885

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1cccs1
InChIInChI=1S/C16H14ClNO3S/c1-11-13(17)5-2-6-14(11)18-15(19)10-21-16(20)8-7-12-4-3-9-22-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOKPMCAVXRWJZGE-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.91
Rot. Bonds5

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (PubChem CID 4997885) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
PubChem CID4997885
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1cccs1
InChIInChI=1S/C16H14ClNO3S/c1-11-13(17)5-2-6-14(11)18-15(19)10-21-16(20)8-7-12-4-3-9-22-12/h2-9H,10H2,1H3,(H,18,19)
InChIKeyOKPMCAVXRWJZGE-UHFFFAOYSA-N
XLogP3.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.91
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

[2-(2,3-dichloroanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 3278809
(E)-N-(3-chloro-2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 896718
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
CID 1193113
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653720
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 71953929
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648214
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8649469
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8650393

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate (CID 4997885) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is Cc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1cccs1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
The InChIKey is OKPMCAVXRWJZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-11-13(17)5-2-6-14(11)18-15(19)10-21-16(20)8-7-12-4-3-9-22-12/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate has a molecular weight of 335.81 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 4997885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).