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

C27H27FN4O2S — CID 93117208

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

(2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide (PubChem CID 93117208) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is (2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
• PubChem CID: 93117208
• Molecular Formula: C27H27FN4O2S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.18
• IUPAC Name: (2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
• SMILES: Cc1ccccc1NC(=O)N1CCN(C(=O)c2cc3ccsc3n2Cc2ccccc2F)C[C@@H]1C
• InChI: InChI=1S/C27H27FN4O2S/c1-18-7-3-6-10-23(18)29-27(34)31-13-12-30(16-19(31)2)25(33)24-15-20-11-14-35-26(20)32(24)17-21-8-4-5-9-22(21)28/h3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,29,34)/t19-/m0/s1
• InChIKey: VOCXSUKMDVQLHM-IBGZPJMESA-N
• XLogP: 5.58
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide (CID 93117208) is (2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide.

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

The canonical SMILES for (2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide is Cc1ccccc1NC(=O)N1CCN(C(=O)c2cc3ccsc3n2Cc2ccccc2F)C[C@@H]1C.

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

The InChIKey is VOCXSUKMDVQLHM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-18-7-3-6-10-23(18)29-27(34)31-13-12-30(16-19(31)2)25(33)24-15-20-11-14-35-26(20)32(24)17-21-8-4-5-9-22(21)28/h3-11,14-15,19H,12-13,16-17H2,1-2H3,(H,29,34)/t19-/m0/s1.

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

(2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-[(2-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-(2-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 93117208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).