N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C30H34N2O3S — CID 143670014

About N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 143670014) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 143670014
• Molecular Formula: C30H34N2O3S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.23
• IUPAC Name: N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
• SMILES: CCCC(CCC)N(Cc1cc(-c2ccc(C)nc2)ccc1OC)C(=O)c1sc2ccccc2c1O
• InChI: InChI=1S/C30H34N2O3S/c1-5-9-24(10-6-2)32(30(34)29-28(33)25-11-7-8-12-27(25)36-29)19-23-17-21(15-16-26(23)35-4)22-14-13-20(3)31-18-22/h7-8,11-18,24,33H,5-6,9-10,19H2,1-4H3
• InChIKey: SNXMYAHGOJKXLO-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 143670014) is N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is CCCC(CCC)N(Cc1cc(-c2ccc(C)nc2)ccc1OC)C(=O)c1sc2ccccc2c1O.

What is the InChIKey of N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is SNXMYAHGOJKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-5-9-24(10-6-2)32(30(34)29-28(33)25-11-7-8-12-27(25)36-29)19-23-17-21(15-16-26(23)35-4)22-14-13-20(3)31-18-22/h7-8,11-18,24,33H,5-6,9-10,19H2,1-4H3.

What are the key properties of N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?

N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-heptan-4-yl-3-hydroxy-N-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143670014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).