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

C25H20ClF2NO3S — CID 143669974

IUPAC3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(C)O)cc2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C25H20ClF2NO3S/c1-13(30)14-3-5-15(6-4-14)16-7-10-20(32-2)17(11-16)12-29-25(31)24-22(26)21-18(27)8-9-19(28)23(21)33-24/h3-11,13,30H,12H2,1-2H3,(H,29,31)
InChIKeyQRZZIJWZTZXVAN-UHFFFAOYSA-N
MW487.96 g/mol
LogP6.49
Rot. Bonds6

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

3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143669974) has the molecular formula C25H20ClF2NO3S and a molecular weight of 487.96 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID143669974
Molecular FormulaC25H20ClF2NO3S
Molecular Weight487.96 g/mol
Exact Mass487.08
IUPAC Name3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C(C)O)cc2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl
InChIInChI=1S/C25H20ClF2NO3S/c1-13(30)14-3-5-15(6-4-14)16-7-10-20(32-2)17(11-16)12-29-25(31)24-22(26)21-18(27)8-9-19(28)23(21)33-24/h3-11,13,30H,12H2,1-2H3,(H,29,31)
InChIKeyQRZZIJWZTZXVAN-UHFFFAOYSA-N
XLogP6.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(2-fluoro-4-pyridinyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143520110
4,7-difluoro-N-[[5-(2-fluoro-3-pyridinyl)-2-methoxyphenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 143670491
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-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 71097148
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-3-chloro-N-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
CID 88947926
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-[4-[chloro(methyl)amino]cyclohexyl]-4,7-difluoro-N-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88947925
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid
CID 69187609
[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-methylsulfonylphenyl)phenyl]methyl]amino]cyclohexyl]-methylcarbamic acid
CID 69232508
4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-cyclohexylamino]methyl]-4-methoxyphenyl]pyridine-2-carboxylic acid
CID 143669592
[4-[3-[[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[4-(methylamino)cyclohexyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl 2,2,2-trifluoroacetate
CID 88932731

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide (CID 143669974) is 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(C(C)O)cc2)cc1CNC(=O)c1sc2c(F)ccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is QRZZIJWZTZXVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO3S/c1-13(30)14-3-5-15(6-4-14)16-7-10-20(32-2)17(11-16)12-29-25(31)24-22(26)21-18(27)8-9-19(28)23(21)33-24/h3-11,13,30H,12H2,1-2H3,(H,29,31).
What are the key properties of 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 487.96 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143669974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).