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

C49H45N3O6S2 — CID 19054329

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19054329) has the molecular formula C49H45N3O6S2 and a molecular weight of 836.05 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19054329
• Molecular Formula: C49H45N3O6S2
• Molecular Weight: 836.05 g/mol
• Exact Mass: 835.27
• IUPAC Name: methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(c1ccccc1)C2
• InChI: InChI=1S/C49H45N3O6S2/c1-3-42(47(55)52-48-44(49(56)57-2)40-27-24-36(29-43(40)60-48)34-16-9-5-10-17-34)59-39-21-13-20-37(30-39)50-46(54)41(51-45(53)35-18-11-6-12-19-35)28-32-22-25-38(26-23-32)58-31-33-14-7-4-8-15-33/h4-23,25-26,28,30,36,42H,3,24,27,29,31H2,1-2H3,(H,50,54)(H,51,53)(H,52,55)/b41-28-
• InChIKey: NTHNAINQRKRRSL-DUJXHPOHSA-N
• XLogP: 10.31
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.05
LogP ≤ 5	10.31
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 methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19054329) is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(c1ccccc1)C2.

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

The InChIKey is NTHNAINQRKRRSL-DUJXHPOHSA-N. The full InChI is InChI=1S/C49H45N3O6S2/c1-3-42(47(55)52-48-44(49(56)57-2)40-27-24-36(29-43(40)60-48)34-16-9-5-10-17-34)59-39-21-13-20-37(30-39)50-46(54)41(51-45(53)35-18-11-6-12-19-35)28-32-22-25-38(26-23-32)58-31-33-14-7-4-8-15-33/h4-23,25-26,28,30,36,42H,3,24,27,29,31H2,1-2H3,(H,50,54)(H,51,53)(H,52,55)/b41-28-.

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 836.05 g/mol, XLogP of 10.31, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19054329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).