N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C24H33N3O2S — CID 95812566

About N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 95812566) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 95812566
• Molecular Formula: C24H33N3O2S
• Molecular Weight: 427.61 g/mol
• Exact Mass: 427.23
• IUPAC Name: N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)CCCN2CCCC2)C1
• InChI: InChI=1S/C24H33N3O2S/c1-17(2)25-24(29)23-22(19-8-3-4-9-20(19)30-23)18-11-15-27(16-18)21(28)10-7-14-26-12-5-6-13-26/h3-4,8-9,17-18H,5-7,10-16H2,1-2H3,(H,25,29)/t18-/m0/s1
• InChIKey: ULQNNMLZFPAGRZ-SFHVURJKSA-N
• XLogP: 4.23
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 95812566) is N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(C(=O)CCCN2CCCC2)C1.

What is the InChIKey of N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is ULQNNMLZFPAGRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-17(2)25-24(29)23-22(19-8-3-4-9-20(19)30-23)18-11-15-27(16-18)21(28)10-7-14-26-12-5-6-13-26/h3-4,8-9,17-18H,5-7,10-16H2,1-2H3,(H,25,29)/t18-/m0/s1.

What are the key properties of N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-3-[(3R)-1-(4-pyrrolidin-1-ylbutanoyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).