N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H33N3O5S2 — CID 110828950

About N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 110828950) has the molecular formula C25H33N3O5S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 110828950
• Molecular Formula: C25H33N3O5S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COCCCNC(=O)c1c(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCCC2
• InChI: InChI=1S/C25H33N3O5S2/c1-33-15-7-12-26-24(30)23-20-10-2-3-11-22(20)34-25(23)27-17-21(29)18-8-6-9-19(16-18)35(31,32)28-13-4-5-14-28/h6,8-9,16,27H,2-5,7,10-15,17H2,1H3,(H,26,30)
• InChIKey: VTSRZZAQNGPSCI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 110828950) is N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCCC2.

What is the InChIKey of N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is VTSRZZAQNGPSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S2/c1-33-15-7-12-26-24(30)23-20-10-2-3-11-22(20)34-25(23)27-17-21(29)18-8-6-9-19(16-18)35(31,32)28-13-4-5-14-28/h6,8-9,16,27H,2-5,7,10-15,17H2,1H3,(H,26,30).

What are the key properties of N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-2-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 110828950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).