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

C32H31ClF2N2O3S — CID 24954036

IUPACN-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(C(C)=O)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C32H31ClF2N2O3S/c1-18(38)19-4-6-20(7-5-19)21-8-15-27(40-3)22(16-21)17-37(24-11-9-23(36-2)10-12-24)32(39)31-29(33)28-25(34)13-14-26(35)30(28)41-31/h4-8,13-16,23-24,36H,9-12,17H2,1-3H3
InChIKeyKJXWWNWMTWDGKK-UHFFFAOYSA-N
MW597.13 g/mol
LogP7.88
Rot. Bonds8

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

N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24954036) has the molecular formula C32H31ClF2N2O3S and a molecular weight of 597.13 g/mol. Its IUPAC name is N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24954036
Molecular FormulaC32H31ClF2N2O3S
Molecular Weight597.13 g/mol
Exact Mass596.17
IUPAC NameN-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(C(C)=O)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1
InChIInChI=1S/C32H31ClF2N2O3S/c1-18(38)19-4-6-20(7-5-19)21-8-15-27(40-3)22(16-21)17-37(24-11-9-23(36-2)10-12-24)32(39)31-29(33)28-25(34)13-14-26(35)30(28)41-31/h4-8,13-16,23-24,36H,9-12,17H2,1-3H3
InChIKeyKJXWWNWMTWDGKK-UHFFFAOYSA-N
XLogP7.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.13
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24954036) is N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(C(C)=O)cc3)ccc2OC)C(=O)c2sc3c(F)ccc(F)c3c2Cl)CC1.
What is the InChIKey of N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KJXWWNWMTWDGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N2O3S/c1-18(38)19-4-6-20(7-5-19)21-8-15-27(40-3)22(16-21)17-37(24-11-9-23(36-2)10-12-24)32(39)31-29(33)28-25(34)13-14-26(35)30(28)41-31/h4-8,13-16,23-24,36H,9-12,17H2,1-3H3.
What are the key properties of N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 597.13 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-acetylphenyl)-2-methoxyphenyl]methyl]-3-chloro-4,7-difluoro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24954036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).