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

C28H27N5O6S2 — CID 18910744

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

tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 18910744) has the molecular formula C28H27N5O6S2 and a molecular weight of 593.69 g/mol. Its IUPAC name is tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)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-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 18910744
• Molecular Formula: C28H27N5O6S2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.14
• IUPAC Name: tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)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)CSc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)c2C#N)C1
• InChI: InChI=1S/C28H27N5O6S2/c1-28(2,3)39-27(36)32-12-11-21-22(14-29)26(41-23(21)15-32)31-24(34)16-40-20-6-4-5-18(13-20)30-25(35)17-7-9-19(10-8-17)33(37)38/h4-10,13H,11-12,15-16H2,1-3H3,(H,30,35)(H,31,34)
• InChIKey: DYVNPMRYNKIFKJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 154.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)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-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 18910744) is tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)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-[3-[(4-nitrobenzoyl)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-[3-[(4-nitrobenzoyl)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)CSc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)c2C#N)C1.

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

The InChIKey is DYVNPMRYNKIFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O6S2/c1-28(2,3)39-27(36)32-12-11-21-22(14-29)26(41-23(21)15-32)31-24(34)16-40-20-6-4-5-18(13-20)30-25(35)17-7-9-19(10-8-17)33(37)38/h4-10,13H,11-12,15-16H2,1-3H3,(H,30,35)(H,31,34).

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

tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 593.69 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-cyano-2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 18910744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).