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

C37H35ClFN3O5S2 — CID 19321820

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

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19321820) has the molecular formula C37H35ClFN3O5S2 and a molecular weight of 720.29 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 19321820
• Molecular Formula: C37H35ClFN3O5S2
• Molecular Weight: 720.29 g/mol
• Exact Mass: 719.17
• IUPAC Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(F)cccc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCCCC2
• InChI: InChI=1S/C37H35ClFN3O5S2/c1-3-47-37(46)32-26-16-8-5-9-19-31(26)49-36(32)42-33(43)22(2)48-25-15-10-14-24(20-25)40-35(45)30(21-27-28(38)17-11-18-29(27)39)41-34(44)23-12-6-4-7-13-23/h4,6-7,10-15,17-18,20-22H,3,5,8-9,16,19H2,1-2H3,(H,40,45)(H,41,44)(H,42,43)/b30-21+
• InChIKey: PKSVBBZAIGKVRS-MWAVMZGNSA-N
• XLogP: 8.52
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.29
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19321820) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-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-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3c(F)cccc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCCCC2.

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

The InChIKey is PKSVBBZAIGKVRS-MWAVMZGNSA-N. The full InChI is InChI=1S/C37H35ClFN3O5S2/c1-3-47-37(46)32-26-16-8-5-9-19-31(26)49-36(32)42-33(43)22(2)48-25-15-10-14-24(20-25)40-35(45)30(21-27-28(38)17-11-18-29(27)39)41-34(44)23-12-6-4-7-13-23/h4,6-7,10-15,17-18,20-22H,3,5,8-9,16,19H2,1-2H3,(H,40,45)(H,41,44)(H,42,43)/b30-21+.

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

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 720.29 g/mol, XLogP of 8.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19321820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).