3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C28H27Cl2N3OS — CID 71451507

IUPAC3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cccc(Cl)c3c2Cl)CC1
InChIInChI=1S/C28H27Cl2N3OS/c1-31-21-8-10-22(11-9-21)33(17-18-4-2-5-20(16-18)19-12-14-32-15-13-19)28(34)27-26(30)25-23(29)6-3-7-24(25)35-27/h2-7,12-16,21-22,31H,8-11,17H2,1H3
InChIKeyOBYJCKCGYTYXFN-UHFFFAOYSA-N
MW524.52 g/mol
LogP7.44
Rot. Bonds6

About 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71451507) has the molecular formula C28H27Cl2N3OS and a molecular weight of 524.52 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71451507
Molecular FormulaC28H27Cl2N3OS
Molecular Weight524.52 g/mol
Exact Mass523.13
IUPAC Name3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cccc(Cl)c3c2Cl)CC1
InChIInChI=1S/C28H27Cl2N3OS/c1-31-21-8-10-22(11-9-21)33(17-18-4-2-5-20(16-18)19-12-14-32-15-13-19)28(34)27-26(30)25-23(29)6-3-7-24(25)35-27/h2-7,12-16,21-22,31H,8-11,17H2,1H3
InChIKeyOBYJCKCGYTYXFN-UHFFFAOYSA-N
XLogP7.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 71451507) is 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cccc(Cl)c3c2Cl)CC1.
What is the InChIKey of 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OBYJCKCGYTYXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3OS/c1-31-21-8-10-22(11-9-21)33(17-18-4-2-5-20(16-18)19-12-14-32-15-13-19)28(34)27-26(30)25-23(29)6-3-7-24(25)35-27/h2-7,12-16,21-22,31H,8-11,17H2,1H3.
What are the key properties of 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 524.52 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71451507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).