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

C31H30ClN3O2S — CID 25109986

IUPAC3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2ccc(OC)c(-c3ccc(C#N)cc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H30ClN3O2S/c1-34-23-12-14-24(15-13-23)35(31(36)30-29(32)25-5-3-4-6-28(25)38-30)19-21-9-16-27(37-2)26(17-21)22-10-7-20(18-33)8-11-22/h3-11,16-17,23-24,34H,12-15,19H2,1-2H3
InChIKeyTUEJIDNHDMASIC-UHFFFAOYSA-N
MW544.12 g/mol
LogP7.27
Rot. Bonds7

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

3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 25109986) has the molecular formula C31H30ClN3O2S and a molecular weight of 544.12 g/mol. Its IUPAC name is 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID25109986
Molecular FormulaC31H30ClN3O2S
Molecular Weight544.12 g/mol
Exact Mass543.17
IUPAC Name3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2ccc(OC)c(-c3ccc(C#N)cc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H30ClN3O2S/c1-34-23-12-14-24(15-13-23)35(31(36)30-29(32)25-5-3-4-6-28(25)38-30)19-21-9-16-27(37-2)26(17-21)22-10-7-20(18-33)8-11-22/h3-11,16-17,23-24,34H,12-15,19H2,1-2H3
InChIKeyTUEJIDNHDMASIC-UHFFFAOYSA-N
XLogP7.27
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.12
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 25109986) is 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2ccc(OC)c(-c3ccc(C#N)cc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is TUEJIDNHDMASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O2S/c1-34-23-12-14-24(15-13-23)35(31(36)30-29(32)25-5-3-4-6-28(25)38-30)19-21-9-16-27(37-2)26(17-21)22-10-7-20(18-33)8-11-22/h3-11,16-17,23-24,34H,12-15,19H2,1-2H3.
What are the key properties of 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 544.12 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(4-cyanophenyl)-4-methoxyphenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25109986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).