ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C16H15Cl2NO3S — CID 1219898

IUPACethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc(C)c1C
InChIInChI=1S/C16H15Cl2NO3S/c1-4-22-16(21)13-8(2)9(3)23-15(13)19-14(20)11-7-10(17)5-6-12(11)18/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyPQMPDBVOLYTILH-UHFFFAOYSA-N
MW372.27 g/mol
LogP5.10
Rot. Bonds4

About ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1219898) has the molecular formula C16H15Cl2NO3S and a molecular weight of 372.27 g/mol. Its IUPAC name is ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1219898
Molecular FormulaC16H15Cl2NO3S
Molecular Weight372.27 g/mol
Exact Mass371.01
IUPAC Nameethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc(C)c1C
InChIInChI=1S/C16H15Cl2NO3S/c1-4-22-16(21)13-8(2)9(3)23-15(13)19-14(20)11-7-10(17)5-6-12(11)18/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyPQMPDBVOLYTILH-UHFFFAOYSA-N
XLogP5.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.27
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((4-chlorobenzoyl)amino)-, ethyl ester
CID 984969
Methyl 2-(4-chlorobenzamido)-4-ethyl-5-methylthiophene-3-carboxylate
CID 897320
Diethyl 5-(3-(3-chlorobenzoyl)thioureido)-3-methylthiophene-2,4-dicarboxylate
CID 1851375
4-(4-Chlorophenyl)-2-[(2,5-dichlorobenzoyl)amino]thiophene-3-carboxylic acid
CID 168278624
Ethyl 2-amino-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 903832
Ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 978583
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Methyl 4-ethyl-2-{[(4-fluorophenyl)carbonyl]amino}-5-methylthiophene-3-carboxylate
CID 868829
Ethyl 2-{[(5-chloro-2-thienyl)carbonyl]amino}-5-methyl-3-thiophenecarboxylate
CID 887645
2-(2-Chloro-benzoylamino)-4-isobutyl-thiophene-3-carboxylic acid
CID 917244
Diethyl 5-[(2-chlorobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1869888
Ethyl 2-(5-chlorothiophene-2-carboxamido)-4,5-dimethylthiophene-3-carboxylate
CID 4559395

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 1219898) is ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc(C)c1C.
What is the InChIKey of ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PQMPDBVOLYTILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3S/c1-4-22-16(21)13-8(2)9(3)23-15(13)19-14(20)11-7-10(17)5-6-12(11)18/h5-7H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 372.27 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1219898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).