diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C25H24ClNO6S — CID 23100235

About diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23100235) has the molecular formula C25H24ClNO6S and a molecular weight of 501.99 g/mol. Its IUPAC name is diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 23100235
• Molecular Formula: C25H24ClNO6S
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.10
• IUPAC Name: diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C25H24ClNO6S/c1-5-31-24(29)21-15(4)22(25(30)32-6-2)34-23(21)27-20(28)12-10-17-9-11-19(33-17)16-8-7-14(3)18(26)13-16/h7-13H,5-6H2,1-4H3,(H,27,28)/b12-10+
• InChIKey: OCXYQRJAKRQAOY-ZRDIBKRKSA-N
• XLogP: 6.28
• TPSA: 94.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 23100235) is diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is OCXYQRJAKRQAOY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C25H24ClNO6S/c1-5-31-24(29)21-15(4)22(25(30)32-6-2)34-23(21)27-20(28)12-10-17-9-11-19(33-17)16-8-7-14(3)18(26)13-16/h7-13H,5-6H2,1-4H3,(H,27,28)/b12-10+.

What are the key properties of diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 501.99 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23100235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).