ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate

C27H28N2O7S — CID 19195437

About ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 19195437) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
• PubChem CID: 19195437
• Molecular Formula: C27H28N2O7S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.16
• IUPAC Name: ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)sc(C)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H28N2O7S/c1-5-34-21-14-8-18(16-22(21)35-6-2)9-15-23(30)28-26-25(27(31)36-7-3)24(17(4)37-26)19-10-12-20(13-11-19)29(32)33/h8-16H,5-7H2,1-4H3,(H,28,30)/b15-9+
• InChIKey: QKWWNMVHNDSVNH-OQLLNIDSSA-N
• XLogP: 6.26
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', '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 ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate (CID 19195437) is ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)sc(C)c1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate?

The InChIKey is QKWWNMVHNDSVNH-OQLLNIDSSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-5-34-21-14-8-18(16-22(21)35-6-2)9-15-23(30)28-26-25(27(31)36-7-3)24(17(4)37-26)19-10-12-20(13-11-19)29(32)33/h8-16H,5-7H2,1-4H3,(H,28,30)/b15-9+.

What are the key properties of ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate?

ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19195437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).