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

C25H30N4O4S2 — CID 18909028

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

tert-butyl 2-[[2-[3-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 18909028) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl 2-[[2-[3-(butanoylamino)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-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 18909028
• Molecular Formula: C25H30N4O4S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.17
• IUPAC Name: tert-butyl 2-[[2-[3-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCCC(=O)Nc1cccc(SCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC(C)(C)C)C3)c1
• InChI: InChI=1S/C25H30N4O4S2/c1-5-7-21(30)27-16-8-6-9-17(12-16)34-15-22(31)28-23-19(13-26)18-10-11-29(14-20(18)35-23)24(32)33-25(2,3)4/h6,8-9,12H,5,7,10-11,14-15H2,1-4H3,(H,27,30)(H,28,31)
• InChIKey: JCICVBVEUDCCEY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[3-(butanoylamino)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-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 18909028) is tert-butyl 2-[[2-[3-(butanoylamino)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-(butanoylamino)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-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCC(=O)Nc1cccc(SCC(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC(C)(C)C)C3)c1.

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

The InChIKey is JCICVBVEUDCCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-5-7-21(30)27-16-8-6-9-17(12-16)34-15-22(31)28-23-19(13-26)18-10-11-29(14-20(18)35-23)24(32)33-25(2,3)4/h6,8-9,12H,5,7,10-11,14-15H2,1-4H3,(H,27,30)(H,28,31).

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

tert-butyl 2-[[2-[3-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 5.38, 7 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-(butanoylamino)phenyl]sulfanylacetyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 18909028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).