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

C31H28ClNO5S — CID 19227070

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

methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19227070) has the molecular formula C31H28ClNO5S and a molecular weight of 562.09 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 19227070
• Molecular Formula: C31H28ClNO5S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.14
• IUPAC Name: methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3C)c(OC)c2)sc(C)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C31H28ClNO5S/c1-19-8-5-6-9-23(19)18-38-25-14-12-21(16-26(25)36-3)13-15-27(34)33-30-29(31(35)37-4)28(20(2)39-30)22-10-7-11-24(32)17-22/h5-17H,18H2,1-4H3,(H,33,34)/b15-13+
• InChIKey: YWVGHOMJOONRPY-FYWRMAATSA-N
• XLogP: 7.71
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (CID 19227070) is methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2ccc(OCc3ccccc3C)c(OC)c2)sc(C)c1-c1cccc(Cl)c1.

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

The InChIKey is YWVGHOMJOONRPY-FYWRMAATSA-N. The full InChI is InChI=1S/C31H28ClNO5S/c1-19-8-5-6-9-23(19)18-38-25-14-12-21(16-26(25)36-3)13-15-27(34)33-30-29(31(35)37-4)28(20(2)39-30)22-10-7-11-24(32)17-22/h5-17H,18H2,1-4H3,(H,33,34)/b15-13+.

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

methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-chlorophenyl)-2-[[(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19227070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).