[2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate

C14H12ClNO3S — CID 724460

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1cccs1
InChIInChI=1S/C14H12ClNO3S/c1-9-7-10(15)4-5-11(9)16-13(17)8-19-14(18)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHFDPJRIYDMIBAI-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.51
Rot. Bonds4

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 724460) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID724460
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1cccs1
InChIInChI=1S/C14H12ClNO3S/c1-9-7-10(15)4-5-11(9)16-13(17)8-19-14(18)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHFDPJRIYDMIBAI-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-Chlorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2078588
Methyl 3-[(3-chlorobenzoyl)amino]-2-thiophenecarboxylate
CID 2163771
2-[(2-Chlorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2337009
[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
[2-(3-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 1679565
Ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-3-thiophenecarboxylate
CID 900044
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2482985
[2-[4-Chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4544371
Thiophene-2-carboxylic acid (4-ethyl-phenylcarbamoyl)-methyl ester
CID 724429
Thiophene-2-carboxylic acid (2,3-dimethyl-phenylcarbamoyl)-methyl ester
CID 724449
[2-(2-Chloroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 724478

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate (CID 724460) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate is Cc1cc(Cl)ccc1NC(=O)COC(=O)c1cccs1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is HFDPJRIYDMIBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c1-9-7-10(15)4-5-11(9)16-13(17)8-19-14(18)12-3-2-6-20-12/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 309.77 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 724460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).