methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C38H40N4O5S2 — CID 19051565

About methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19051565) has the molecular formula C38H40N4O5S2 and a molecular weight of 696.90 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19051565
• Molecular Formula: C38H40N4O5S2
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.24
• IUPAC Name: methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2
• InChI: InChI=1S/C38H40N4O5S2/c1-5-31(36(45)41-37-33(38(46)47-4)29-16-9-10-17-32(29)49-37)48-28-15-11-14-26(23-28)39-35(44)30(40-34(43)25-12-7-6-8-13-25)22-24-18-20-27(21-19-24)42(2)3/h6-8,11-15,18-23,31H,5,9-10,16-17H2,1-4H3,(H,39,44)(H,40,43)(H,41,45)/b30-22+
• InChIKey: JHTRYOYZFAIDHH-JBASAIQMSA-N
• XLogP: 7.40
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19051565) is methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCCC2.

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

The InChIKey is JHTRYOYZFAIDHH-JBASAIQMSA-N. The full InChI is InChI=1S/C38H40N4O5S2/c1-5-31(36(45)41-37-33(38(46)47-4)29-16-9-10-17-32(29)49-37)48-28-15-11-14-26(23-28)39-35(44)30(40-34(43)25-12-7-6-8-13-25)22-24-18-20-27(21-19-24)42(2)3/h6-8,11-15,18-23,31H,5,9-10,16-17H2,1-4H3,(H,39,44)(H,40,43)(H,41,45)/b30-22+.

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

methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 696.90 g/mol, XLogP of 7.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19051565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).