[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone

C29H28FN3O2S — CID 93117071

About [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone

[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone (PubChem CID 93117071) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone.

Molecular Properties

• Compound Name: [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
• PubChem CID: 93117071
• Molecular Formula: C29H28FN3O2S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.19
• IUPAC Name: [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
• SMILES: C[C@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)[C@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C29H28FN3O2S/c1-19-17-31(11-12-32(19)27(34)25-16-24(25)21-7-3-2-4-8-21)28(35)26-15-22-10-13-36-29(22)33(26)18-20-6-5-9-23(30)14-20/h2-10,13-15,19,24-25H,11-12,16-18H2,1H3/t19-,24-,25-/m0/s1
• InChIKey: GVQGXJPYOSMSHR-LQGLAIQGSA-N
• XLogP: 5.37
• TPSA: 45.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?

The IUPAC name of [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone (CID 93117071) is [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone.

What is the SMILES notation for [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?

The canonical SMILES for [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone is C[C@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)[C@H]1C[C@H]1c1ccccc1.

What is the InChIKey of [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?

The InChIKey is GVQGXJPYOSMSHR-LQGLAIQGSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c1-19-17-31(11-12-32(19)27(34)25-16-24(25)21-7-3-2-4-8-21)28(35)26-15-22-10-13-36-29(22)33(26)18-20-6-5-9-23(30)14-20/h2-10,13-15,19,24-25H,11-12,16-18H2,1H3/t19-,24-,25-/m0/s1.

What are the key properties of [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone?

[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone has a molecular weight of 501.63 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 93117071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).