3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C28H27Cl2N3OS — CID 71458691

IUPAC3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C28H27Cl2N3OS/c1-31-22-6-8-23(9-7-22)33(17-18-3-2-4-20(15-18)19-11-13-32-14-12-19)28(34)27-26(30)24-10-5-21(29)16-25(24)35-27/h2-5,10-16,22-23,31H,6-9,17H2,1H3
InChIKeyGZLGCLFXBNCYNS-UHFFFAOYSA-N
MW524.52 g/mol
LogP7.44
Rot. Bonds6

About 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 71458691) has the molecular formula C28H27Cl2N3OS and a molecular weight of 524.52 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID71458691
Molecular FormulaC28H27Cl2N3OS
Molecular Weight524.52 g/mol
Exact Mass523.13
IUPAC Name3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C28H27Cl2N3OS/c1-31-22-6-8-23(9-7-22)33(17-18-3-2-4-20(15-18)19-11-13-32-14-12-19)28(34)27-26(30)24-10-5-21(29)16-25(24)35-27/h2-5,10-16,22-23,31H,6-9,17H2,1H3
InChIKeyGZLGCLFXBNCYNS-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 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 71458691) is 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1.
What is the InChIKey of 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GZLGCLFXBNCYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3OS/c1-31-22-6-8-23(9-7-22)33(17-18-3-2-4-20(15-18)19-11-13-32-14-12-19)28(34)27-26(30)24-10-5-21(29)16-25(24)35-27/h2-5,10-16,22-23,31H,6-9,17H2,1H3.
What are the key properties of 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3,6-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 3,6-dichloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71458691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).