1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C25H31N3O3S — CID 93071090

About 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 93071090) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 93071090
• Molecular Formula: C25H31N3O3S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.21
• IUPAC Name: 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: COc1ccccc1Cn1c(C(=O)N2CCN(C(=O)C(C)(C)C)[C@@H](C)C2)cc2ccsc21
• InChI: InChI=1S/C25H31N3O3S/c1-17-15-26(11-12-27(17)24(30)25(2,3)4)22(29)20-14-18-10-13-32-23(18)28(20)16-19-8-6-7-9-21(19)31-5/h6-10,13-14,17H,11-12,15-16H2,1-5H3/t17-/m0/s1
• InChIKey: UCZBJVCEYOKKAJ-KRWDZBQOSA-N
• XLogP: 4.48
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 93071090) is 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is COc1ccccc1Cn1c(C(=O)N2CCN(C(=O)C(C)(C)C)[C@@H](C)C2)cc2ccsc21.

What is the InChIKey of 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is UCZBJVCEYOKKAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-17-15-26(11-12-27(17)24(30)25(2,3)4)22(29)20-14-18-10-13-32-23(18)28(20)16-19-8-6-7-9-21(19)31-5/h6-10,13-14,17H,11-12,15-16H2,1-5H3/t17-/m0/s1.

What are the key properties of 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 453.61 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 93071090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).