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

C43H41N3O7S2 — CID 19051064

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19051064) has the molecular formula C43H41N3O7S2 and a molecular weight of 775.95 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19051064
• Molecular Formula: C43H41N3O7S2
• Molecular Weight: 775.95 g/mol
• Exact Mass: 775.24
• IUPAC Name: methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C43H41N3O7S2/c1-26-21-22-32-35(23-26)55-42(36(32)43(50)53-4)46-41(49)38(27-13-7-5-8-14-27)54-31-19-12-18-30(25-31)44-40(48)33(45-39(47)28-15-9-6-10-16-28)24-29-17-11-20-34(51-2)37(29)52-3/h5-20,24-26,38H,21-23H2,1-4H3,(H,44,48)(H,45,47)(H,46,49)/b33-24+
• InChIKey: CCBDAWJBWNCJKT-IWBSIUBASA-N
• XLogP: 8.56
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.95
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19051064) is methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)/C(=C\c3cccc(OC)c3OC)NC(=O)c3ccccc3)c2)c2ccccc2)sc2c1CCC(C)C2.

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

The InChIKey is CCBDAWJBWNCJKT-IWBSIUBASA-N. The full InChI is InChI=1S/C43H41N3O7S2/c1-26-21-22-32-35(23-26)55-42(36(32)43(50)53-4)46-41(49)38(27-13-7-5-8-14-27)54-31-19-12-18-30(25-31)44-40(48)33(45-39(47)28-15-9-6-10-16-28)24-29-17-11-20-34(51-2)37(29)52-3/h5-20,24-26,38H,21-23H2,1-4H3,(H,44,48)(H,45,47)(H,46,49)/b33-24+.

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

methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 775.95 g/mol, XLogP of 8.56, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19051064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).