4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide

C27H28N4O3S — CID 42797463

About 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide

4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide (PubChem CID 42797463) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
• PubChem CID: 42797463
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
• SMILES: COc1cccc(Cn2c(C(=O)N3CCN(C(=O)Nc4ccccc4)C(C)C3)cc3ccsc32)c1
• InChI: InChI=1S/C27H28N4O3S/c1-19-17-29(12-13-30(19)27(33)28-22-8-4-3-5-9-22)25(32)24-16-21-11-14-35-26(21)31(24)18-20-7-6-10-23(15-20)34-2/h3-11,14-16,19H,12-13,17-18H2,1-2H3,(H,28,33)
• InChIKey: AMSSLHFFCYMQLH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide (CID 42797463) is 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide.

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

The canonical SMILES for 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide is COc1cccc(Cn2c(C(=O)N3CCN(C(=O)Nc4ccccc4)C(C)C3)cc3ccsc32)c1.

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

The InChIKey is AMSSLHFFCYMQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-19-17-29(12-13-30(19)27(33)28-22-8-4-3-5-9-22)25(32)24-16-21-11-14-35-26(21)31(24)18-20-7-6-10-23(15-20)34-2/h3-11,14-16,19H,12-13,17-18H2,1-2H3,(H,28,33).

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

4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 42797463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).