methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H29NO4S — CID 4621282

About methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4621282) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4621282
• Molecular Formula: C24H29NO4S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.18
• IUPAC Name: methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCCOc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)cc1
• InChI: InChI=1S/C24H29NO4S/c1-4-5-14-29-18-10-7-17(8-11-18)9-13-21(26)25-23-22(24(27)28-3)19-12-6-16(2)15-20(19)30-23/h7-11,13,16H,4-6,12,14-15H2,1-3H3,(H,25,26)
• InChIKey: ORTGOZUOWGUSSW-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4621282) is methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCOc1ccc(C=CC(=O)Nc2sc3c(c2C(=O)OC)CCC(C)C3)cc1.

What is the InChIKey of methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ORTGOZUOWGUSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-4-5-14-29-18-10-7-17(8-11-18)9-13-21(26)25-23-22(24(27)28-3)19-12-6-16(2)15-20(19)30-23/h7-11,13,16H,4-6,12,14-15H2,1-3H3,(H,25,26).

What are the key properties of methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(4-butoxyphenyl)prop-2-enoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4621282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).