(2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide

C29H32N4O2S — CID 93117173

About (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide

(2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide (PubChem CID 93117173) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
• PubChem CID: 93117173
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide
• SMILES: Cc1ccccc1NC(=O)N1CCN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)C[C@H]1C
• InChI: InChI=1S/C29H32N4O2S/c1-21-9-6-7-13-25(21)30-29(35)32-17-16-31(20-22(32)2)27(34)26-19-24-14-18-36-28(24)33(26)15-8-12-23-10-4-3-5-11-23/h3-7,9-11,13-14,18-19,22H,8,12,15-17,20H2,1-2H3,(H,30,35)/t22-/m1/s1
• InChIKey: KFEKDALZNYWLGQ-JOCHJYFZSA-N
• XLogP: 6.02
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide?

The IUPAC name of (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide (CID 93117173) is (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide.

What is the SMILES notation for (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide?

The canonical SMILES for (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide is Cc1ccccc1NC(=O)N1CCN(C(=O)c2cc3ccsc3n2CCCc2ccccc2)C[C@H]1C.

What is the InChIKey of (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide?

The InChIKey is KFEKDALZNYWLGQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-21-9-6-7-13-25(21)30-29(35)32-17-16-31(20-22(32)2)27(34)26-19-24-14-18-36-28(24)33(26)15-8-12-23-10-4-3-5-11-23/h3-7,9-11,13-14,18-19,22H,8,12,15-17,20H2,1-2H3,(H,30,35)/t22-/m1/s1.

What are the key properties of (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide?

(2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide has a molecular weight of 500.67 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-N-(2-methylphenyl)-4-[6-(3-phenylpropyl)thieno[2,3-b]pyrrole-5-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 93117173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).