ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C43H41N3O6S2 — CID 19051756

About ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19051756) has the molecular formula C43H41N3O6S2 and a molecular weight of 759.95 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19051756
• Molecular Formula: C43H41N3O6S2
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.24
• IUPAC Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C43H41N3O6S2/c1-4-52-43(50)38-34-23-22-30(28-14-7-5-8-15-28)25-37(34)54-42(38)46-39(47)27(2)53-33-20-13-19-32(26-33)44-41(49)35(24-31-18-11-12-21-36(31)51-3)45-40(48)29-16-9-6-10-17-29/h5-21,24,26-27,30H,4,22-23,25H2,1-3H3,(H,44,49)(H,45,48)(H,46,47)/b35-24+
• InChIKey: UUWYSXCZOHWOKO-JWHWKPFMSA-N
• XLogP: 8.73
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19051756) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)c2)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is UUWYSXCZOHWOKO-JWHWKPFMSA-N. The full InChI is InChI=1S/C43H41N3O6S2/c1-4-52-43(50)38-34-23-22-30(28-14-7-5-8-15-28)25-37(34)54-42(38)46-39(47)27(2)53-33-20-13-19-32(26-33)44-41(49)35(24-31-18-11-12-21-36(31)51-3)45-40(48)29-16-9-6-10-17-29/h5-21,24,26-27,30H,4,22-23,25H2,1-3H3,(H,44,49)(H,45,48)(H,46,47)/b35-24+.

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

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 759.95 g/mol, XLogP of 8.73, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19051756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).