3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide

C22H14ClF3N2O2S — CID 143520110

IUPAC3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccnc(F)c2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C22H14ClF3N2O2S/c1-30-16-5-2-11(12-6-7-27-17(26)9-12)8-13(16)10-28-22(29)21-19(23)18-14(24)3-4-15(25)20(18)31-21/h2-9H,10H2,1H3,(H,28,29)
InChIKeyQTMIRRIEPPDUKV-UHFFFAOYSA-N
MW462.88 g/mol
LogP5.97
Rot. Bonds5

About 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143520110) has the molecular formula C22H14ClF3N2O2S and a molecular weight of 462.88 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID143520110
Molecular FormulaC22H14ClF3N2O2S
Molecular Weight462.88 g/mol
Exact Mass462.04
IUPAC Name3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccnc(F)c2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C22H14ClF3N2O2S/c1-30-16-5-2-11(12-6-7-27-17(26)9-12)8-13(16)10-28-22(29)21-19(23)18-14(24)3-4-15(25)20(18)31-21/h2-9H,10H2,1H3,(H,28,29)
InChIKeyQTMIRRIEPPDUKV-UHFFFAOYSA-N
XLogP5.97
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 143520136
3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143669974
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
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
N-[[5-(2-acetyl-4-pyridinyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[(4-methylcyclohexyl)methyl]-1-benzothiophene-2-carboxamide
CID 143670390
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
3-chloro-N-cyclohexyl-4,7-difluoro-N-[(2-methoxy-5-pyrazin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 71097545
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233550
tert-butyl N-[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]phenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683566
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233763

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide (CID 143520110) is 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccnc(F)c2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QTMIRRIEPPDUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2S/c1-30-16-5-2-11(12-6-7-27-17(26)9-12)8-13(16)10-28-22(29)21-19(23)18-14(24)3-4-15(25)20(18)31-21/h2-9H,10H2,1H3,(H,28,29).
What are the key properties of 3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 462.88 g/mol, XLogP of 5.97, 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-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143520110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).