[3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate

C26H33N3O6S — CID 89294463

About [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate

[3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate (PubChem CID 89294463) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate.

Molecular Properties

• Compound Name: [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate
• PubChem CID: 89294463
• Molecular Formula: C26H33N3O6S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.21
• IUPAC Name: [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate
• SMILES: CCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1N)CCC(OC(=O)OCCN1CCOCC1)C2
• InChI: InChI=1S/C26H33N3O6S/c1-2-33-21-6-4-3-5-18(21)7-10-23(30)28-25-24(27)20-9-8-19(17-22(20)36-25)35-26(31)34-16-13-29-11-14-32-15-12-29/h3-7,10,19H,2,8-9,11-17,27H2,1H3,(H,28,30)/b10-7+
• InChIKey: BLJRHRGDTKUGPY-JXMROGBWSA-N
• XLogP: 3.72
• TPSA: 112.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate?

The IUPAC name of [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate (CID 89294463) is [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate.

What is the SMILES notation for [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate?

The canonical SMILES for [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate is CCOc1ccccc1/C=C/C(=O)Nc1sc2c(c1N)CCC(OC(=O)OCCN1CCOCC1)C2.

What is the InChIKey of [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate?

The InChIKey is BLJRHRGDTKUGPY-JXMROGBWSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-2-33-21-6-4-3-5-18(21)7-10-23(30)28-25-24(27)20-9-8-19(17-22(20)36-25)35-26(31)34-16-13-29-11-14-32-15-12-29/h3-7,10,19H,2,8-9,11-17,27H2,1H3,(H,28,30)/b10-7+.

What are the key properties of [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate?

[3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate has a molecular weight of 515.63 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2-morpholin-4-ylethyl carbonate is sourced from PubChem (CID 89294463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).