3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

C27H27ClN2O2S — CID 142391886

About 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 142391886) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 142391886
• Molecular Formula: C27H27ClN2O2S
• Molecular Weight: 479.05 g/mol
• Exact Mass: 478.15
• IUPAC Name: 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
• SMILES: CNC1CCC(N(Cc2cccc(-c3ccoc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
• InChI: InChI=1S/C27H27ClN2O2S/c1-29-21-9-11-22(12-10-21)30(16-18-5-4-6-19(15-18)20-13-14-32-17-20)27(31)26-25(28)23-7-2-3-8-24(23)33-26/h2-8,13-15,17,21-22,29H,9-12,16H2,1H3
• InChIKey: ZXTWRFZNNOISPN-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.05
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide (CID 142391886) is 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is CNC1CCC(N(Cc2cccc(-c3ccoc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1.

What is the InChIKey of 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

The InChIKey is ZXTWRFZNNOISPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-29-21-9-11-22(12-10-21)30(16-18-5-4-6-19(15-18)20-13-14-32-17-20)27(31)26-25(28)23-7-2-3-8-24(23)33-26/h2-8,13-15,17,21-22,29H,9-12,16H2,1H3.

What are the key properties of 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 479.05 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 142391886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).