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

C35H34N4O4S2 — CID 18911074

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

tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 18911074) has the molecular formula C35H34N4O4S2 and a molecular weight of 638.82 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 18911074
• Molecular Formula: C35H34N4O4S2
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.20
• IUPAC Name: tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)Cc4ccccc4)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C35H34N4O4S2/c1-35(2,3)43-34(42)39-18-17-27-28(21-36)33(45-29(27)22-39)38-32(41)31(24-13-8-5-9-14-24)44-26-16-10-15-25(20-26)37-30(40)19-23-11-6-4-7-12-23/h4-16,20,31H,17-19,22H2,1-3H3,(H,37,40)(H,38,41)
• InChIKey: LPYSGJQDKCBNPY-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 18911074) is tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)Cc4ccccc4)c3)c3ccccc3)c2C#N)C1.

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

The InChIKey is LPYSGJQDKCBNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4S2/c1-35(2,3)43-34(42)39-18-17-27-28(21-36)33(45-29(27)22-39)38-32(41)31(24-13-8-5-9-14-24)44-26-16-10-15-25(20-26)37-30(40)19-23-11-6-4-7-12-23/h4-16,20,31H,17-19,22H2,1-3H3,(H,37,40)(H,38,41).

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

tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 638.82 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-cyano-2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 18911074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).