propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H33NO3S — CID 6103664

About propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6103664) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 6103664
• Molecular Formula: C26H33NO3S
• Molecular Weight: 439.62 g/mol
• Exact Mass: 439.22
• IUPAC Name: propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC1CCc2c(sc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)c2C(=O)OC(C)C)C1
• InChI: InChI=1S/C26H33NO3S/c1-16(2)30-25(29)23-20-13-7-17(3)15-21(20)31-24(23)27-22(28)14-10-18-8-11-19(12-9-18)26(4,5)6/h8-12,14,16-17H,7,13,15H2,1-6H3,(H,27,28)/b14-10+
• InChIKey: CKIOQCCIDMODTH-GXDHUFHOSA-N
• XLogP: 6.39
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6103664) is propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)c2C(=O)OC(C)C)C1.

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

The InChIKey is CKIOQCCIDMODTH-GXDHUFHOSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-16(2)30-25(29)23-20-13-7-17(3)15-21(20)31-24(23)27-22(28)14-10-18-8-11-19(12-9-18)26(4,5)6/h8-12,14,16-17H,7,13,15H2,1-6H3,(H,27,28)/b14-10+.

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

propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 439.62 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6103664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).