diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate

C27H30N4O7S — CID 124548206

About diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 124548206) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 124548206
• Molecular Formula: C27H30N4O7S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.18
• IUPAC Name: diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(CC(=O)/C(C#N)=C\c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C27H30N4O7S/c1-5-37-26(33)24-17(3)25(27(34)38-6-2)39-23(24)15-22(32)19(16-28)13-18-7-8-20(21(14-18)31(35)36)30-11-9-29(4)10-12-30/h7-8,13-14H,5-6,9-12,15H2,1-4H3/b19-13-
• InChIKey: VYHMALHNGRQKRM-UYRXBGFRSA-N
• XLogP: 3.79
• TPSA: 143.08 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate (CID 124548206) is diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(CC(=O)/C(C#N)=C\c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is VYHMALHNGRQKRM-UYRXBGFRSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-5-37-26(33)24-17(3)25(27(34)38-6-2)39-23(24)15-22(32)19(16-28)13-18-7-8-20(21(14-18)31(35)36)30-11-9-29(4)10-12-30/h7-8,13-14H,5-6,9-12,15H2,1-4H3/b19-13-.

What are the key properties of diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 554.63 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[(Z)-3-cyano-4-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 124548206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).