methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate

C19H16ClNO4S — CID 4867278

IUPACmethyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOc1ccccc1C(=O)Nc1ccc2c(Cl)c(C(=O)OC)sc2c1
InChIInChI=1S/C19H16ClNO4S/c1-3-25-14-7-5-4-6-12(14)18(22)21-11-8-9-13-15(10-11)26-17(16(13)20)19(23)24-2/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyIXPJUQLPERYXNV-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.99
Rot. Bonds5

About methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 4867278) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID4867278
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Namemethyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
SMILESCCOc1ccccc1C(=O)Nc1ccc2c(Cl)c(C(=O)OC)sc2c1
InChIInChI=1S/C19H16ClNO4S/c1-3-25-14-7-5-4-6-12(14)18(22)21-11-8-9-13-15(10-11)26-17(16(13)20)19(23)24-2/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyIXPJUQLPERYXNV-UHFFFAOYSA-N
XLogP4.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
2-ethoxy-N-(3-methoxyphenyl)benzamide
CID 760215
2-ethoxy-N-(4-methoxyphenyl)benzamide
CID 5019237
N-(4-amino-3-methoxyphenyl)-2-ethoxybenzamide
CID 61239481
methyl 3-chloro-6-[(2-cyanoacetyl)amino]-1-benzothiophene-2-carboxylate
CID 168522191
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
2-ethoxy-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 46249436
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 3-chloro-6-[[2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 19512234
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate (CID 4867278) is methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate is CCOc1ccccc1C(=O)Nc1ccc2c(Cl)c(C(=O)OC)sc2c1.
What is the InChIKey of methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is IXPJUQLPERYXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-3-25-14-7-5-4-6-12(14)18(22)21-11-8-9-13-15(10-11)26-17(16(13)20)19(23)24-2/h4-10H,3H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate?
methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 389.86 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4867278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).