ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate

C19H16ClNO3S — CID 4258890

IUPACethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)cc1
InChIInChI=1S/C19H16ClNO3S/c1-3-24-19(23)12-5-7-13(8-6-12)21-18(22)17-16(20)14-9-4-11(2)10-15(14)25-17/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyDTWRDKJUVQWZKW-UHFFFAOYSA-N
MW373.86 g/mol
LogP5.29
Rot. Bonds4

About ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate

ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate (PubChem CID 4258890) has the molecular formula C19H16ClNO3S and a molecular weight of 373.86 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
PubChem CID4258890
Molecular FormulaC19H16ClNO3S
Molecular Weight373.86 g/mol
Exact Mass373.05
IUPAC Nameethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)cc1
InChIInChI=1S/C19H16ClNO3S/c1-3-24-19(23)12-5-7-13(8-6-12)21-18(22)17-16(20)14-9-4-11(2)10-15(14)25-17/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyDTWRDKJUVQWZKW-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
CID 3465237
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
methyl 4-[[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoate
CID 4609140
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
ethyl 6-tert-butyl-2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5112545
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate (CID 4258890) is ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)cc1.
What is the InChIKey of ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate?
The InChIKey is DTWRDKJUVQWZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S/c1-3-24-19(23)12-5-7-13(8-6-12)21-18(22)17-16(20)14-9-4-11(2)10-15(14)25-17/h4-10H,3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate?
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate has a molecular weight of 373.86 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 4258890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).