N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

C25H30N4OS2 — CID 55432922

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 55432922) has the molecular formula C25H30N4OS2 and a molecular weight of 466.68 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
• PubChem CID: 55432922
• Molecular Formula: C25H30N4OS2
• Molecular Weight: 466.68 g/mol
• Exact Mass: 466.19
• IUPAC Name: N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
• SMILES: CCN1CCN(c2ccc(NC(=O)c3c(-n4cccc4)sc4c3CCSC4)c(C)c2)CC1
• InChI: InChI=1S/C25H30N4OS2/c1-3-27-11-13-28(14-12-27)19-6-7-21(18(2)16-19)26-24(30)23-20-8-15-31-17-22(20)32-25(23)29-9-4-5-10-29/h4-7,9-10,16H,3,8,11-15,17H2,1-2H3,(H,26,30)
• InChIKey: NHQWOXSUZLBBGO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.68
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?

The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 55432922) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?

The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is CCN1CCN(c2ccc(NC(=O)c3c(-n4cccc4)sc4c3CCSC4)c(C)c2)CC1.

What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?

The InChIKey is NHQWOXSUZLBBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS2/c1-3-27-11-13-28(14-12-27)19-6-7-21(18(2)16-19)26-24(30)23-20-8-15-31-17-22(20)32-25(23)29-9-4-5-10-29/h4-7,9-10,16H,3,8,11-15,17H2,1-2H3,(H,26,30).

What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 466.68 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 55432922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).