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

C32H30ClF2N3O2S — CID 71097148

IUPAC3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C#N)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C)CC1
InChIInChI=1S/C32H30ClF2N3O2S/c1-37(2)23-9-11-24(12-10-23)38(32(39)31-29(33)28-25(34)13-14-26(35)30(28)41-31)18-22-16-21(8-15-27(22)40-3)20-6-4-19(17-36)5-7-20/h4-8,13-16,23-24H,9-12,18H2,1-3H3
InChIKeyCEYZSVBDSCVRHL-UHFFFAOYSA-N
MW594.13 g/mol
LogP7.90
Rot. Bonds7

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

3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide (PubChem CID 71097148) has the molecular formula C32H30ClF2N3O2S and a molecular weight of 594.13 g/mol. Its IUPAC name is 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
PubChem CID71097148
Molecular FormulaC32H30ClF2N3O2S
Molecular Weight594.13 g/mol
Exact Mass593.17
IUPAC Name3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccc(C#N)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C)CC1
InChIInChI=1S/C32H30ClF2N3O2S/c1-37(2)23-9-11-24(12-10-23)38(32(39)31-29(33)28-25(34)13-14-26(35)30(28)41-31)18-22-16-21(8-15-27(22)40-3)20-6-4-19(17-36)5-7-20/h4-8,13-16,23-24H,9-12,18H2,1-3H3
InChIKeyCEYZSVBDSCVRHL-UHFFFAOYSA-N
XLogP7.90
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.13
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-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-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide (CID 71097148) is 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccc(C#N)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(N(C)C)CC1.
What is the InChIKey of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide?
The InChIKey is CEYZSVBDSCVRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N3O2S/c1-37(2)23-9-11-24(12-10-23)38(32(39)31-29(33)28-25(34)13-14-26(35)30(28)41-31)18-22-16-21(8-15-27(22)40-3)20-6-4-19(17-36)5-7-20/h4-8,13-16,23-24H,9-12,18H2,1-3H3.
What are the key properties of 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide has a molecular weight of 594.13 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-4,7-difluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71097148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).