3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C22H15ClF2N2O2S — CID 143520136

IUPAC3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccncc2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C22H15ClF2N2O2S/c1-29-17-5-2-13(12-6-8-26-9-7-12)10-14(17)11-27-22(28)21-19(23)18-15(24)3-4-16(25)20(18)30-21/h2-10H,11H2,1H3,(H,27,28)
InChIKeyHDCJVJSLGTUOBT-UHFFFAOYSA-N
MW444.89 g/mol
LogP5.83
Rot. Bonds5

About 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143520136) has the molecular formula C22H15ClF2N2O2S and a molecular weight of 444.89 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID143520136
Molecular FormulaC22H15ClF2N2O2S
Molecular Weight444.89 g/mol
Exact Mass444.05
IUPAC Name3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccncc2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C22H15ClF2N2O2S/c1-29-17-5-2-13(12-6-8-26-9-7-12)10-14(17)11-27-22(28)21-19(23)18-15(24)3-4-16(25)20(18)30-21/h2-10H,11H2,1H3,(H,27,28)
InChIKeyHDCJVJSLGTUOBT-UHFFFAOYSA-N
XLogP5.83
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.89
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143520110
3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143669974
tert-butyl N-[[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]amino]cyclohexyl]methyl]carbamate
CID 86618979
4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 143670491
4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233763
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-(6-methylspiro[2.5]octan-2-yl)-1-benzothiophene-2-carboxamide
CID 143670155
4-[3-[[(3-chloro-4,8-difluoro-6H-cyclohepta[b]thiophene-2-carbonyl)amino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143520175
3-chloro-N-[[5-(4-ethynylphenyl)-2-methoxyphenyl]methyl]-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 88947935
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71097545
3-chloro-N-cyclohexyl-N-[(2-ethyl-5-pyridin-4-ylphenyl)methyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 143520327
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 143670390

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 143520136) is 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccncc2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HDCJVJSLGTUOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2O2S/c1-29-17-5-2-13(12-6-8-26-9-7-12)10-14(17)11-27-22(28)21-19(23)18-15(24)3-4-16(25)20(18)30-21/h2-10H,11H2,1H3,(H,27,28).
What are the key properties of 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 444.89 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143520136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).