N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C33H34N2O2S — CID 2717605

About N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2717605) has the molecular formula C33H34N2O2S and a molecular weight of 522.71 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2717605
• Molecular Formula: C33H34N2O2S
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NC1CCCCC1)c1c(N=Cc2c(OCc3ccccc3)ccc3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C33H34N2O2S/c36-32(35-25-14-5-2-6-15-25)31-27-17-9-10-18-30(27)38-33(31)34-21-28-26-16-8-7-13-24(26)19-20-29(28)37-22-23-11-3-1-4-12-23/h1,3-4,7-8,11-13,16,19-21,25H,2,5-6,9-10,14-15,17-18,22H2,(H,35,36)
• InChIKey: DBPOIDXDVMTGGE-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2717605) is N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NC1CCCCC1)c1c(N=Cc2c(OCc3ccccc3)ccc3ccccc23)sc2c1CCCC2.

What is the InChIKey of N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is DBPOIDXDVMTGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O2S/c36-32(35-25-14-5-2-6-15-25)31-27-17-9-10-18-30(27)38-33(31)34-21-28-26-16-8-7-13-24(26)19-20-29(28)37-22-23-11-3-1-4-12-23/h1,3-4,7-8,11-13,16,19-21,25H,2,5-6,9-10,14-15,17-18,22H2,(H,35,36).

What are the key properties of N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 522.71 g/mol, XLogP of 8.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2717605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).