3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

C21H20ClFN2O2S — CID 55891317

IUPAC3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C21H20ClFN2O2S/c1-4-21(2,3)25-19(26)12-5-8-14(9-6-12)24-20(27)18-17(22)15-10-7-13(23)11-16(15)28-18/h5-11H,4H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyIUYNKDPCAABOBB-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.86
Rot. Bonds5

About 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55891317) has the molecular formula C21H20ClFN2O2S and a molecular weight of 418.92 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID55891317
Molecular FormulaC21H20ClFN2O2S
Molecular Weight418.92 g/mol
Exact Mass418.09
IUPAC Name3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C21H20ClFN2O2S/c1-4-21(2,3)25-19(26)12-5-8-14(9-6-12)24-20(27)18-17(22)15-10-7-13(23)11-16(15)28-18/h5-11H,4H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyIUYNKDPCAABOBB-UHFFFAOYSA-N
XLogP5.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964
3-chloro-N-(2-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 977596
3,6-dichloro-N-[4-(methylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 9091464
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
3-bromo-5-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 55892094
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 2087791
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (CID 55891317) is 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is CCC(C)(C)NC(=O)c1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IUYNKDPCAABOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S/c1-4-21(2,3)25-19(26)12-5-8-14(9-6-12)24-20(27)18-17(22)15-10-7-13(23)11-16(15)28-18/h5-11H,4H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 418.92 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55891317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).