5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate

C27H33N4O3S- — CID 58735653

About 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate

5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate (PubChem CID 58735653) has the molecular formula C27H33N4O3S- and a molecular weight of 493.65 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate
• PubChem CID: 58735653
• Molecular Formula: C27H33N4O3S-
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.23
• IUPAC Name: 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate
• SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(=O)[O-])cc3c2CCN2CCN(CC(=O)N3CCCC3)CC2)c1
• InChI: InChI=1S/C27H34N4O3S/c1-18-13-19(2)15-20(14-18)25-21(22-16-23(27(33)34)35-26(22)28-25)5-8-29-9-11-30(12-10-29)17-24(32)31-6-3-4-7-31/h13-16,28H,3-12,17H2,1-2H3,(H,33,34)/p-1
• InChIKey: DRPYBKKNYBBXFK-UHFFFAOYSA-M
• XLogP: 2.66
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate?

The IUPAC name of 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate (CID 58735653) is 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate.

What is the SMILES notation for 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate?

The canonical SMILES for 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate is Cc1cc(C)cc(-c2[nH]c3sc(C(=O)[O-])cc3c2CCN2CCN(CC(=O)N3CCCC3)CC2)c1.

What is the InChIKey of 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate?

The InChIKey is DRPYBKKNYBBXFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N4O3S/c1-18-13-19(2)15-20(14-18)25-21(22-16-23(27(33)34)35-26(22)28-25)5-8-29-9-11-30(12-10-29)17-24(32)31-6-3-4-7-31/h13-16,28H,3-12,17H2,1-2H3,(H,33,34)/p-1.

What are the key properties of 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate?

5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethylphenyl)-4-[2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 58735653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).