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

C17H11ClFNO3S — CID 993999

IUPACmethyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C17H11ClFNO3S/c1-23-17(22)9-3-2-4-11(7-9)20-16(21)15-14(18)12-6-5-10(19)8-13(12)24-15/h2-8H,1H3,(H,20,21)
InChIKeyQEZVPGYBHBCPDO-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.73
Rot. Bonds3

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

methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate (PubChem CID 993999) has the molecular formula C17H11ClFNO3S and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
PubChem CID993999
Molecular FormulaC17H11ClFNO3S
Molecular Weight363.80 g/mol
Exact Mass363.01
IUPAC Namemethyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1
InChIInChI=1S/C17H11ClFNO3S/c1-23-17(22)9-3-2-4-11(7-9)20-16(21)15-14(18)12-6-5-10(19)8-13(12)24-15/h2-8H,1H3,(H,20,21)
InChIKeyQEZVPGYBHBCPDO-UHFFFAOYSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
methyl 3-[(3-chloro-5-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 19225608
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 2087791
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
N-(3-acetamidophenyl)-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 2225268
methyl 4-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4514231
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
3-chloro-6-fluoro-N-[[3-(phenylcarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 46475379
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
methyl 3-[(2,4-difluorobenzoyl)amino]benzoate
CID 40652964
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
3-chloro-N-(3-cyclopentylsulfonylphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 39209798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate (CID 993999) is methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2sc3cc(F)ccc3c2Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate?
The InChIKey is QEZVPGYBHBCPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3S/c1-23-17(22)9-3-2-4-11(7-9)20-16(21)15-14(18)12-6-5-10(19)8-13(12)24-15/h2-8H,1H3,(H,20,21).
What are the key properties of methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate?
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate has a molecular weight of 363.80 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 993999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).