3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C30H30ClFN2O2S — CID 24952994

IUPAC3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(OC)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H30ClFN2O2S/c1-33-22-10-12-23(13-11-22)34(30(35)29-28(31)25-5-3-4-6-27(25)37-29)18-21-17-20(9-16-26(21)32)19-7-14-24(36-2)15-8-19/h3-9,14-17,22-23,33H,10-13,18H2,1-2H3
InChIKeyAPKNQCJQNGHBBY-UHFFFAOYSA-N
MW537.10 g/mol
LogP7.54
Rot. Bonds7

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

3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 24952994) has the molecular formula C30H30ClFN2O2S and a molecular weight of 537.10 g/mol. Its IUPAC name is 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID24952994
Molecular FormulaC30H30ClFN2O2S
Molecular Weight537.10 g/mol
Exact Mass536.17
IUPAC Name3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cc(-c3ccc(OC)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H30ClFN2O2S/c1-33-22-10-12-23(13-11-22)34(30(35)29-28(31)25-5-3-4-6-27(25)37-29)18-21-17-20(9-16-26(21)32)19-7-14-24(36-2)15-8-19/h3-9,14-17,22-23,33H,10-13,18H2,1-2H3
InChIKeyAPKNQCJQNGHBBY-UHFFFAOYSA-N
XLogP7.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 24952994) is 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cc(-c3ccc(OC)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is APKNQCJQNGHBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN2O2S/c1-33-22-10-12-23(13-11-22)34(30(35)29-28(31)25-5-3-4-6-27(25)37-29)18-21-17-20(9-16-26(21)32)19-7-14-24(36-2)15-8-19/h3-9,14-17,22-23,33H,10-13,18H2,1-2H3.
What are the key properties of 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 537.10 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-fluoro-5-(4-methoxyphenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 24952994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).