tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C37H37N5O6S2 — CID 19052629

About tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 19052629) has the molecular formula C37H37N5O6S2 and a molecular weight of 711.87 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 19052629
• Molecular Formula: C37H37N5O6S2
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.22
• IUPAC Name: tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C37H37N5O6S2/c1-5-30(34(45)41-35-28(21-38)27-16-17-42(22-31(27)50-35)36(46)48-37(2,3)4)49-26-15-9-13-24(19-26)39-33(44)29(20-25-14-10-18-47-25)40-32(43)23-11-7-6-8-12-23/h6-15,18-20,30H,5,16-17,22H2,1-4H3,(H,39,44)(H,40,43)(H,41,45)/b29-20-
• InChIKey: SAHRLZMWLVRQPT-BRPDVVIDSA-N
• XLogP: 7.42
• TPSA: 153.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	7.42
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 tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 19052629) is tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCC(Sc1cccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c1)C(=O)Nc1sc2c(c1C#N)CCN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is SAHRLZMWLVRQPT-BRPDVVIDSA-N. The full InChI is InChI=1S/C37H37N5O6S2/c1-5-30(34(45)41-35-28(21-38)27-16-17-42(22-31(27)50-35)36(46)48-37(2,3)4)49-26-15-9-13-24(19-26)39-33(44)29(20-25-14-10-18-47-25)40-32(43)23-11-7-6-8-12-23/h6-15,18-20,30H,5,16-17,22H2,1-4H3,(H,39,44)(H,40,43)(H,41,45)/b29-20-.

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

tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 711.87 g/mol, XLogP of 7.42, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 19052629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).