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

C29H30N4O4S2 — CID 18908830

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

tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 18908830) has the molecular formula C29H30N4O4S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 18908830
• Molecular Formula: C29H30N4O4S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.17
• IUPAC Name: tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC(C)(C)C)C3)c2ccccc2)c1
• InChI: InChI=1S/C29H30N4O4S2/c1-18(34)31-20-11-8-12-21(15-20)38-25(19-9-6-5-7-10-19)26(35)32-27-23(16-30)22-13-14-33(17-24(22)39-27)28(36)37-29(2,3)4/h5-12,15,25H,13-14,17H2,1-4H3,(H,31,34)(H,32,35)
• InChIKey: NVPSVLOKPHJWRJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 18908830) is tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]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-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(=O)Nc1cccc(SC(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC(C)(C)C)C3)c2ccccc2)c1.

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

The InChIKey is NVPSVLOKPHJWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S2/c1-18(34)31-20-11-8-12-21(15-20)38-25(19-9-6-5-7-10-19)26(35)32-27-23(16-30)22-13-14-33(17-24(22)39-27)28(36)37-29(2,3)4/h5-12,15,25H,13-14,17H2,1-4H3,(H,31,34)(H,32,35).

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

tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 562.72 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3-acetamidophenyl)sulfanyl-2-phenylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 18908830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).