methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22BrNO4S — CID 19206485

About methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19206485) has the molecular formula C21H22BrNO4S and a molecular weight of 464.38 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19206485
• Molecular Formula: C21H22BrNO4S
• Molecular Weight: 464.38 g/mol
• Exact Mass: 463.05
• IUPAC Name: methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C/c2cc(Br)ccc2OC)sc2c1CCC(C)C2
• InChI: InChI=1S/C21H22BrNO4S/c1-12-4-7-15-17(10-12)28-20(19(15)21(25)27-3)23-18(24)9-5-13-11-14(22)6-8-16(13)26-2/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,23,24)/b9-5+
• InChIKey: YYPZDSRLNQYDGX-WEVVVXLNSA-N
• XLogP: 5.08
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19206485) is methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2cc(Br)ccc2OC)sc2c1CCC(C)C2.

What is the InChIKey of methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is YYPZDSRLNQYDGX-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H22BrNO4S/c1-12-4-7-15-17(10-12)28-20(19(15)21(25)27-3)23-18(24)9-5-13-11-14(22)6-8-16(13)26-2/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,23,24)/b9-5+.

What are the key properties of methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 464.38 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19206485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).