diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C26H23N3O10S — CID 44662433

About diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 44662433) has the molecular formula C26H23N3O10S and a molecular weight of 569.55 g/mol. Its IUPAC name is diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 44662433
• Molecular Formula: C26H23N3O10S
• Molecular Weight: 569.55 g/mol
• Exact Mass: 569.11
• IUPAC Name: diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)/C=C\c2cccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C26H23N3O10S/c1-4-37-25(31)22-15(3)23(26(32)38-5-2)40-24(22)27-21(30)10-9-16-7-6-8-19(11-16)39-20-13-17(28(33)34)12-18(14-20)29(35)36/h6-14H,4-5H2,1-3H3,(H,27,30)/b10-9-
• InChIKey: RYKWHWPARBRCGI-KTKRTIGZSA-N
• XLogP: 5.67
• TPSA: 177.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 44662433) is diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)/C=C\c2cccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is RYKWHWPARBRCGI-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H23N3O10S/c1-4-37-25(31)22-15(3)23(26(32)38-5-2)40-24(22)27-21(30)10-9-16-7-6-8-19(11-16)39-20-13-17(28(33)34)12-18(14-20)29(35)36/h6-14H,4-5H2,1-3H3,(H,27,30)/b10-9-.

What are the key properties of diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 569.55 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[(Z)-3-[3-(3,5-dinitrophenoxy)phenyl]prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 44662433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).