methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

C37H31N5O6S2 — CID 19053261

About methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate

methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (PubChem CID 19053261) has the molecular formula C37H31N5O6S2 and a molecular weight of 705.82 g/mol. Its IUPAC name is methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• PubChem CID: 19053261
• Molecular Formula: C37H31N5O6S2
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.17
• IUPAC Name: methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C
• InChI: InChI=1S/C37H31N5O6S2/c1-23-31(37(47)48-2)36(50-32(23)35(46)39-26-14-7-4-8-15-26)42-30(43)22-49-28-17-9-16-27(20-28)40-34(45)29(19-24-11-10-18-38-21-24)41-33(44)25-12-5-3-6-13-25/h3-21H,22H2,1-2H3,(H,39,46)(H,40,45)(H,41,44)(H,42,43)/b29-19-
• InChIKey: MQFPPRVUAKWKIW-CEUNXORHSA-N
• XLogP: 6.63
• TPSA: 155.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
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-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate (CID 19053261) is methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)/C(=C/c3cccnc3)NC(=O)c3ccccc3)c2)sc(C(=O)Nc2ccccc2)c1C.

What is the InChIKey of methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

The InChIKey is MQFPPRVUAKWKIW-CEUNXORHSA-N. The full InChI is InChI=1S/C37H31N5O6S2/c1-23-31(37(47)48-2)36(50-32(23)35(46)39-26-14-7-4-8-15-26)42-30(43)22-49-28-17-9-16-27(20-28)40-34(45)29(19-24-11-10-18-38-21-24)41-33(44)25-12-5-3-6-13-25/h3-21H,22H2,1-2H3,(H,39,46)(H,40,45)(H,41,44)(H,42,43)/b29-19-.

What are the key properties of methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate?

methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 705.82 g/mol, XLogP of 6.63, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-[[(Z)-2-benzamido-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 19053261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).