3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C30H29Cl2FN2OS — CID 71072200

IUPAC3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)C1CCC(N(Cc2cc(-c3ccc(Cl)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H29Cl2FN2OS/c1-34(2)23-12-14-24(15-13-23)35(30(36)29-28(32)25-5-3-4-6-27(25)37-29)18-21-17-20(9-16-26(21)33)19-7-10-22(31)11-8-19/h3-11,16-17,23-24H,12-15,18H2,1-2H3
InChIKeyRWXIJQQOGGFDGR-UHFFFAOYSA-N
MW555.55 g/mol
LogP8.53
Rot. Bonds6

About 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 71072200) has the molecular formula C30H29Cl2FN2OS and a molecular weight of 555.55 g/mol. Its IUPAC name is 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID71072200
Molecular FormulaC30H29Cl2FN2OS
Molecular Weight555.55 g/mol
Exact Mass554.14
IUPAC Name3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)C1CCC(N(Cc2cc(-c3ccc(Cl)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H29Cl2FN2OS/c1-34(2)23-12-14-24(15-13-23)35(30(36)29-28(32)25-5-3-4-6-27(25)37-29)18-21-17-20(9-16-26(21)33)19-7-10-22(31)11-8-19/h3-11,16-17,23-24H,12-15,18H2,1-2H3
InChIKeyRWXIJQQOGGFDGR-UHFFFAOYSA-N
XLogP8.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 71072200) is 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CN(C)C1CCC(N(Cc2cc(-c3ccc(Cl)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RWXIJQQOGGFDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2FN2OS/c1-34(2)23-12-14-24(15-13-23)35(30(36)29-28(32)25-5-3-4-6-27(25)37-29)18-21-17-20(9-16-26(21)33)19-7-10-22(31)11-8-19/h3-11,16-17,23-24H,12-15,18H2,1-2H3.
What are the key properties of 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 555.55 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-(4-chlorophenyl)-2-fluorophenyl]methyl]-N-[4-(dimethylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71072200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).