ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C39H41N3O6S2 — CID 19051818

About ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19051818) has the molecular formula C39H41N3O6S2 and a molecular weight of 711.91 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 19051818
• Molecular Formula: C39H41N3O6S2
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.24
• IUPAC Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)c2)sc2c1CCCCC2
• InChI: InChI=1S/C39H41N3O6S2/c1-4-32(37(45)42-38-34(39(46)48-5-2)29-20-10-7-11-22-33(29)50-38)49-28-19-14-18-27(24-28)40-36(44)30(23-26-17-12-13-21-31(26)47-3)41-35(43)25-15-8-6-9-16-25/h6,8-9,12-19,21,23-24,32H,4-5,7,10-11,20,22H2,1-3H3,(H,40,44)(H,41,43)(H,42,45)/b30-23+
• InChIKey: XZCRCEBYHPYJQE-JJKYIXSRSA-N
• XLogP: 8.12
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	8.12
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]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19051818) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)c2)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is XZCRCEBYHPYJQE-JJKYIXSRSA-N. The full InChI is InChI=1S/C39H41N3O6S2/c1-4-32(37(45)42-38-34(39(46)48-5-2)29-20-10-7-11-22-33(29)50-38)49-28-19-14-18-27(24-28)40-36(44)30(23-26-17-12-13-21-31(26)47-3)41-35(43)25-15-8-6-9-16-25/h6,8-9,12-19,21,23-24,32H,4-5,7,10-11,20,22H2,1-3H3,(H,40,44)(H,41,43)(H,42,45)/b30-23+.

What are the key properties of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 711.91 g/mol, XLogP of 8.12, 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]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19051818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).