methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C37H34N4O5S2 — CID 19054799

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19054799) has the molecular formula C37H34N4O5S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19054799
• Molecular Formula: C37H34N4O5S2
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.20
• IUPAC Name: methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)sc2c1CCCC2
• InChI: InChI=1S/C37H34N4O5S2/c1-22(33(42)41-36-32(37(45)46-2)28-16-7-9-18-31(28)48-36)47-26-14-10-13-25(20-26)39-35(44)30(40-34(43)23-11-4-3-5-12-23)19-24-21-38-29-17-8-6-15-27(24)29/h3-6,8,10-15,17,19-22,38H,7,9,16,18H2,1-2H3,(H,39,44)(H,40,43)(H,41,42)/b30-19-
• InChIKey: RQLLIOOSPGDCKG-FSGOGVSDSA-N
• XLogP: 7.42
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
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 methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19054799) is methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)c2)sc2c1CCCC2.

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

The InChIKey is RQLLIOOSPGDCKG-FSGOGVSDSA-N. The full InChI is InChI=1S/C37H34N4O5S2/c1-22(33(42)41-36-32(37(45)46-2)28-16-7-9-18-31(28)48-36)47-26-14-10-13-25(20-26)39-35(44)30(40-34(43)23-11-4-3-5-12-23)19-24-21-38-29-17-8-6-15-27(24)29/h3-6,8,10-15,17,19-22,38H,7,9,16,18H2,1-2H3,(H,39,44)(H,40,43)(H,41,42)/b30-19-.

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

methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 678.84 g/mol, XLogP of 7.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[[(Z)-2-benzamido-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19054799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).