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

C34H30N2O2S — CID 2717629

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

N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2717629) has the molecular formula C34H30N2O2S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2717629
• Molecular Formula: C34H30N2O2S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.20
• IUPAC Name: N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: O=C(NCc1ccccc1)c1c(N=Cc2c(OCc3ccccc3)ccc3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C34H30N2O2S/c37-33(35-21-24-11-3-1-4-12-24)32-28-17-9-10-18-31(28)39-34(32)36-22-29-27-16-8-7-15-26(27)19-20-30(29)38-23-25-13-5-2-6-14-25/h1-8,11-16,19-20,22H,9-10,17-18,21,23H2,(H,35,37)
• InChIKey: ULAXMNMPPAISIU-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	8.04
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-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2717629) is N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCc1ccccc1)c1c(N=Cc2c(OCc3ccccc3)ccc3ccccc23)sc2c1CCCC2.

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

The InChIKey is ULAXMNMPPAISIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O2S/c37-33(35-21-24-11-3-1-4-12-24)32-28-17-9-10-18-31(28)39-34(32)36-22-29-27-16-8-7-15-26(27)19-20-30(29)38-23-25-13-5-2-6-14-25/h1-8,11-16,19-20,22H,9-10,17-18,21,23H2,(H,35,37).

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

N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2717629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).