methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate

C30H35NO6S — CID 19203264

About methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19203264) has the molecular formula C30H35NO6S and a molecular weight of 537.68 g/mol. Its IUPAC name is methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 19203264
• Molecular Formula: C30H35NO6S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.22
• IUPAC Name: methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: CCOc1ccc(-c2c(C)sc(NC(=O)/C=C/c3ccc(OCCC(C)C)c(OC)c3)c2C(=O)OC)cc1
• InChI: InChI=1S/C30H35NO6S/c1-7-36-23-12-10-22(11-13-23)27-20(4)38-29(28(27)30(33)35-6)31-26(32)15-9-21-8-14-24(25(18-21)34-5)37-17-16-19(2)3/h8-15,18-19H,7,16-17H2,1-6H3,(H,31,32)/b15-9+
• InChIKey: JADSQADMWYHVHM-OQLLNIDSSA-N
• XLogP: 6.99
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (CID 19203264) is methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is CCOc1ccc(-c2c(C)sc(NC(=O)/C=C/c3ccc(OCCC(C)C)c(OC)c3)c2C(=O)OC)cc1.

What is the InChIKey of methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

The InChIKey is JADSQADMWYHVHM-OQLLNIDSSA-N. The full InChI is InChI=1S/C30H35NO6S/c1-7-36-23-12-10-22(11-13-23)27-20(4)38-29(28(27)30(33)35-6)31-26(32)15-9-21-8-14-24(25(18-21)34-5)37-17-16-19(2)3/h8-15,18-19H,7,16-17H2,1-6H3,(H,31,32)/b15-9+.

What are the key properties of methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-ethoxyphenyl)-2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19203264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).