3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C24H27N3O2S — CID 95812497

About 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 95812497) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 95812497
• Molecular Formula: C24H27N3O2S
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.18
• IUPAC Name: 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: CCN(C(=O)CN1CC[C@H](c2c(C(N)=O)sc3ccccc23)C1)c1cccc(C)c1
• InChI: InChI=1S/C24H27N3O2S/c1-3-27(18-8-6-7-16(2)13-18)21(28)15-26-12-11-17(14-26)22-19-9-4-5-10-20(19)30-23(22)24(25)29/h4-10,13,17H,3,11-12,14-15H2,1-2H3,(H2,25,29)/t17-/m0/s1
• InChIKey: NJESBDQUMLXGOQ-KRWDZBQOSA-N
• XLogP: 4.15
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 95812497) is 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is CCN(C(=O)CN1CC[C@H](c2c(C(N)=O)sc3ccccc23)C1)c1cccc(C)c1.

What is the InChIKey of 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is NJESBDQUMLXGOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-3-27(18-8-6-7-16(2)13-18)21(28)15-26-12-11-17(14-26)22-19-9-4-5-10-20(19)30-23(22)24(25)29/h4-10,13,17H,3,11-12,14-15H2,1-2H3,(H2,25,29)/t17-/m0/s1.

What are the key properties of 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?

3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).