6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide

C25H29N3O4S — CID 33080334

About 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide

6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide (PubChem CID 33080334) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide
• PubChem CID: 33080334
• Molecular Formula: C25H29N3O4S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.19
• IUPAC Name: 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide
• SMILES: COCCCNC(=O)c1c(NC(=O)c2cc3cc(OC)ccc3nc2C)sc2c1CCCC2
• InChI: InChI=1S/C25H29N3O4S/c1-15-19(14-16-13-17(32-3)9-10-20(16)27-15)23(29)28-25-22(24(30)26-11-6-12-31-2)18-7-4-5-8-21(18)33-25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,29)
• InChIKey: PVOZUSIDVPZYNV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide?

The IUPAC name of 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide (CID 33080334) is 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide.

What is the SMILES notation for 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide?

The canonical SMILES for 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide is COCCCNC(=O)c1c(NC(=O)c2cc3cc(OC)ccc3nc2C)sc2c1CCCC2.

What is the InChIKey of 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide?

The InChIKey is PVOZUSIDVPZYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-15-19(14-16-13-17(32-3)9-10-20(16)27-15)23(29)28-25-22(24(30)26-11-6-12-31-2)18-7-4-5-8-21(18)33-25/h9-10,13-14H,4-8,11-12H2,1-3H3,(H,26,30)(H,28,29).

What are the key properties of 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide?

6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide has a molecular weight of 467.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylquinoline-3-carboxamide is sourced from PubChem (CID 33080334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).