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

C28H28ClN3OS — CID 67585712

IUPAC3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccccn3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C28H28ClN3OS/c1-30-21-12-14-22(15-13-21)32(28(33)27-26(29)23-9-2-3-11-25(23)34-27)18-19-7-6-8-20(17-19)24-10-4-5-16-31-24/h2-11,16-17,21-22,30H,12-15,18H2,1H3
InChIKeyACCBNXMBIMNJHD-UHFFFAOYSA-N
MW490.07 g/mol
LogP6.79
Rot. Bonds6

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

3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 67585712) has the molecular formula C28H28ClN3OS and a molecular weight of 490.07 g/mol. Its IUPAC name is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID67585712
Molecular FormulaC28H28ClN3OS
Molecular Weight490.07 g/mol
Exact Mass489.16
IUPAC Name3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCNC1CCC(N(Cc2cccc(-c3ccccn3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C28H28ClN3OS/c1-30-21-12-14-22(15-13-21)32(28(33)27-26(29)23-9-2-3-11-25(23)34-27)18-19-7-6-8-20(17-19)24-10-4-5-16-31-24/h2-11,16-17,21-22,30H,12-15,18H2,1H3
InChIKeyACCBNXMBIMNJHD-UHFFFAOYSA-N
XLogP6.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.07
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 67585712) is 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccccn3)c2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ACCBNXMBIMNJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3OS/c1-30-21-12-14-22(15-13-21)32(28(33)27-26(29)23-9-2-3-11-25(23)34-27)18-19-7-6-8-20(17-19)24-10-4-5-16-31-24/h2-11,16-17,21-22,30H,12-15,18H2,1H3.
What are the key properties of 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 490.07 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-2-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 67585712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).