3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide

C20H13ClFN3O2S — CID 48666618

IUPAC3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(Oc2ncccn2)ccc1NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C20H13ClFN3O2S/c1-11-9-13(27-20-23-7-2-8-24-20)4-6-15(11)25-19(26)18-17(21)14-5-3-12(22)10-16(14)28-18/h2-10H,1H3,(H,25,26)
InChIKeyDTOKLAQCFGVFKR-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.84
Rot. Bonds4

About 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 48666618) has the molecular formula C20H13ClFN3O2S and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID48666618
Molecular FormulaC20H13ClFN3O2S
Molecular Weight413.86 g/mol
Exact Mass413.04
IUPAC Name3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(Oc2ncccn2)ccc1NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C20H13ClFN3O2S/c1-11-9-13(27-20-23-7-2-8-24-20)4-6-15(11)25-19(26)18-17(21)14-5-3-12(22)10-16(14)28-18/h2-10H,1H3,(H,25,26)
InChIKeyDTOKLAQCFGVFKR-UHFFFAOYSA-N
XLogP5.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
3-chloro-6-fluoro-N-quinolin-8-yl-1-benzothiophene-2-carboxamide
CID 26123631
3-chloro-6-fluoro-N-(2-hydroxy-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16573611
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
3-chloro-6-fluoro-N-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16546479
2-chloro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)pyridine-4-carboxamide
CID 48667099
2-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)thiophene-2,5-dicarboxamide
CID 71934170
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 83097169
3-chloro-N-(3-chloro-2-methylphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 1013923
3-(4-fluorophenyl)-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)prop-2-enamide
CID 78905878
3-chloro-N-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 26364259

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide (CID 48666618) is 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide is Cc1cc(Oc2ncccn2)ccc1NC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DTOKLAQCFGVFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S/c1-11-9-13(27-20-23-7-2-8-24-20)4-6-15(11)25-19(26)18-17(21)14-5-3-12(22)10-16(14)28-18/h2-10H,1H3,(H,25,26).
What are the key properties of 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 413.86 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 48666618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).