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

C23H17F3N2O2S — CID 143670491

IUPAC4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2cccnc2F)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1C
InChIInChI=1S/C23H17F3N2O2S/c1-12-19-16(24)6-7-17(25)21(19)31-20(12)23(29)28-11-14-10-13(5-8-18(14)30-2)15-4-3-9-27-22(15)26/h3-10H,11H2,1-2H3,(H,28,29)
InChIKeySZVRRCBDUDLIAN-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.63
Rot. Bonds5

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

4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 143670491) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID143670491
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC Name4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2cccnc2F)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1C
InChIInChI=1S/C23H17F3N2O2S/c1-12-19-16(24)6-7-17(25)21(19)31-20(12)23(29)28-11-14-10-13(5-8-18(14)30-2)15-4-3-9-27-22(15)26/h3-10H,11H2,1-2H3,(H,28,29)
InChIKeySZVRRCBDUDLIAN-UHFFFAOYSA-N
XLogP5.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-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-4,7-difluoro-N-[[5-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143520110
3-chloro-4,7-difluoro-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 143520136
1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)-2-cyclohexyl-3-[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]propan-1-one
CID 143670069
3-chloro-N-cyclohexyl-4,7-difluoro-N-[[2-methoxy-5-(4-methylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide;N-[1-(3-chloro-4,7-difluoro-1-benzothiophen-2-yl)ethenyl]-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]cyclohexanamine;ethane;formaldehyde
CID 143669691
3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143669974
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-2-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233550
acetylene;N-[[5-(6-amino-3-pyridinyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-4,7-difluoro-3-methyl-1-benzothiophene-2-carboxamide;methanamine
CID 143669710
3-chloro-4,7-difluoro-N-[[2-methoxy-5-(2-methylsulfonylphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59766917
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]amino]cyclohexyl]methylcarbamic acid
CID 69233763
4-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 41261795
N-[(2-methoxy-4,5-dimethylphenyl)methyl]pyridine-2-carboxamide
CID 110793646
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-fluorobenzoic acid
CID 59219006

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 143670491) is 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide is COc1ccc(-c2cccnc2F)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1C.
What is the InChIKey of 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is SZVRRCBDUDLIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-12-19-16(24)6-7-17(25)21(19)31-20(12)23(29)28-11-14-10-13(5-8-18(14)30-2)15-4-3-9-27-22(15)26/h3-10H,11H2,1-2H3,(H,28,29).
What are the key properties of 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide?
4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).