ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate

C18H13Cl2NO3S — CID 4237522

IUPACethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C18H13Cl2NO3S/c1-2-24-18(23)10-3-6-12(7-4-10)21-17(22)16-15(20)13-8-5-11(19)9-14(13)25-16/h3-9H,2H2,1H3,(H,21,22)
InChIKeyZFTKJYPUGZFGAP-UHFFFAOYSA-N
MW394.28 g/mol
LogP5.64
Rot. Bonds4

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

ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate (PubChem CID 4237522) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
PubChem CID4237522
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Nameethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C18H13Cl2NO3S/c1-2-24-18(23)10-3-6-12(7-4-10)21-17(22)16-15(20)13-8-5-11(19)9-14(13)25-16/h3-9H,2H2,1H3,(H,21,22)
InChIKeyZFTKJYPUGZFGAP-UHFFFAOYSA-N
XLogP5.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.28
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
3,6-dichloro-N-[4-(difluoromethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 9084516
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
ethyl 4-[(3-chloro-7-nitro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 9204312
3,6-dichloro-N-(6-methoxy-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2373929
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate (CID 4237522) is ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1.
What is the InChIKey of ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The InChIKey is ZFTKJYPUGZFGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c1-2-24-18(23)10-3-6-12(7-4-10)21-17(22)16-15(20)13-8-5-11(19)9-14(13)25-16/h3-9H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate?
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate has a molecular weight of 394.28 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 4237522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).