methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H28N2O5S — CID 7025958

About methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7025958) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7025958
• Molecular Formula: C24H28N2O5S
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.17
• IUPAC Name: methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(=O)OC)C1
• InChI: InChI=1S/C24H28N2O5S/c1-5-24(2,3)16-10-11-18-19(14-16)32-22(21(18)23(28)31-4)25-20(27)12-9-15-7-6-8-17(13-15)26(29)30/h6-9,12-13,16H,5,10-11,14H2,1-4H3,(H,25,27)/b12-9+/t16-/m0/s1
• InChIKey: QBNFUIRPHGCBFI-YHVDPYDOSA-N
• XLogP: 5.64
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7025958) is methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)c2C(=O)OC)C1.

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

The InChIKey is QBNFUIRPHGCBFI-YHVDPYDOSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-5-24(2,3)16-10-11-18-19(14-16)32-22(21(18)23(28)31-4)25-20(27)12-9-15-7-6-8-17(13-15)26(29)30/h6-9,12-13,16H,5,10-11,14H2,1-4H3,(H,25,27)/b12-9+/t16-/m0/s1.

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

methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S)-6-(2-methylbutan-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7025958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).