tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C38H37N5O5S2 — CID 19053916

About tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 19053916) has the molecular formula C38H37N5O5S2 and a molecular weight of 707.88 g/mol. Its IUPAC name is tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 19053916
• Molecular Formula: C38H37N5O5S2
• Molecular Weight: 707.88 g/mol
• Exact Mass: 707.22
• IUPAC Name: tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3sc4c(c3C#N)CCN(C(=O)OC(C)(C)C)C4)c2)cc1
• InChI: InChI=1S/C38H37N5O5S2/c1-24-13-15-25(16-14-24)19-31(41-34(45)26-9-6-5-7-10-26)35(46)40-27-11-8-12-28(20-27)49-23-33(44)42-36-30(21-39)29-17-18-43(22-32(29)50-36)37(47)48-38(2,3)4/h5-16,19-20H,17-18,22-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,44)/b31-19+
• InChIKey: DBUGQLJLHCBNOW-ZCTHSVRISA-N
• XLogP: 7.36
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	7.36
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 tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 19053916) is tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is Cc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)Nc3sc4c(c3C#N)CCN(C(=O)OC(C)(C)C)C4)c2)cc1.

What is the InChIKey of tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is DBUGQLJLHCBNOW-ZCTHSVRISA-N. The full InChI is InChI=1S/C38H37N5O5S2/c1-24-13-15-25(16-14-24)19-31(41-34(45)26-9-6-5-7-10-26)35(46)40-27-11-8-12-28(20-27)49-23-33(44)42-36-30(21-39)29-17-18-43(22-32(29)50-36)37(47)48-38(2,3)4/h5-16,19-20H,17-18,22-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,44)/b31-19+.

What are the key properties of tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 707.88 g/mol, XLogP of 7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[3-[[(E)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 19053916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).