ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C39H39Cl2N3O5S2 — CID 19050896

About ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19050896) has the molecular formula C39H39Cl2N3O5S2 and a molecular weight of 764.80 g/mol. Its IUPAC name is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• PubChem CID: 19050896
• Molecular Formula: C39H39Cl2N3O5S2
• Molecular Weight: 764.80 g/mol
• Exact Mass: 763.17
• IUPAC Name: ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCCCCC2
• InChI: InChI=1S/C39H39Cl2N3O5S2/c1-3-32(37(47)44-38-34(39(48)49-4-2)27-18-10-5-6-11-21-33(27)51-38)50-26-17-12-16-25(22-26)42-36(46)31(23-28-29(40)19-13-20-30(28)41)43-35(45)24-14-8-7-9-15-24/h7-9,12-17,19-20,22-23,32H,3-6,10-11,18,21H2,1-2H3,(H,42,46)(H,43,45)(H,44,47)/b31-23+
• InChIKey: BOADBRCCUOWGLZ-UQRQXUALSA-N
• XLogP: 9.81
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.80
LogP ≤ 5	9.81
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-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19050896) is ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)/C(=C\c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)c2)sc2c1CCCCCC2.

What is the InChIKey of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

The InChIKey is BOADBRCCUOWGLZ-UQRQXUALSA-N. The full InChI is InChI=1S/C39H39Cl2N3O5S2/c1-3-32(37(47)44-38-34(39(48)49-4-2)27-18-10-5-6-11-21-33(27)51-38)50-26-17-12-16-25(22-26)42-36(46)31(23-28-29(40)19-13-20-30(28)41)43-35(45)24-14-8-7-9-15-24/h7-9,12-17,19-20,22-23,32H,3-6,10-11,18,21H2,1-2H3,(H,42,46)(H,43,45)(H,44,47)/b31-23+.

What are the key properties of ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?

ethyl 2-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 764.80 g/mol, XLogP of 9.81, 12 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-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19050896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).