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

C31H31ClF2N2O3S — CID 24955126

IUPAC3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(CO)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H31ClF2N2O3S/c1-35-22-8-10-23(11-9-22)36(31(38)30-28(32)27-24(33)12-13-25(34)29(27)40-30)16-21-15-20(7-14-26(21)39-2)19-5-3-18(17-37)4-6-19/h3-7,12-15,22-23,35,37H,8-11,16-17H2,1-2H3
InChIKeyZRILKJASYZIXNA-UHFFFAOYSA-N
MW585.12 g/mol
LogP7.17
Rot. Bonds8

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

3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24955126) has the molecular formula C31H31ClF2N2O3S and a molecular weight of 585.12 g/mol. Its IUPAC name is 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24955126
Molecular FormulaC31H31ClF2N2O3S
Molecular Weight585.12 g/mol
Exact Mass584.17
IUPAC Name3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(CO)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C31H31ClF2N2O3S/c1-35-22-8-10-23(11-9-22)36(31(38)30-28(32)27-24(33)12-13-25(34)29(27)40-30)16-21-15-20(7-14-26(21)39-2)19-5-3-18(17-37)4-6-19/h3-7,12-15,22-23,35,37H,8-11,16-17H2,1-2H3
InChIKeyZRILKJASYZIXNA-UHFFFAOYSA-N
XLogP7.17
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.12
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24955126) is 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(CO)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZRILKJASYZIXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N2O3S/c1-35-22-8-10-23(11-9-22)36(31(38)30-28(32)27-24(33)12-13-25(34)29(27)40-30)16-21-15-20(7-14-26(21)39-2)19-5-3-18(17-37)4-6-19/h3-7,12-15,22-23,35,37H,8-11,16-17H2,1-2H3.
What are the key properties of 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 585.12 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,7-difluoro-N-[[5-[4-(hydroxymethyl)phenyl]-2-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24955126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).