N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate

C28H29N5O4S — CID 657941

About N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate

N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate (PubChem CID 657941) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate
• PubChem CID: 657941
• Molecular Formula: C28H29N5O4S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.19
• IUPAC Name: N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)C1c1ccccc1.CN(C)C=O
• InChI: InChI=1S/C25H22N4O3S.C3H7NO/c1-2-31-25(30)22-20(14-33-24-17(12-26)11-16-9-6-10-19(16)29-24)32-23(28)18(13-27)21(22)15-7-4-3-5-8-15;1-4(2)3-5/h3-5,7-8,11,21H,2,6,9-10,14,28H2,1H3;3H,1-2H3
• InChIKey: FUFAYKWOCBYPSA-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 142.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate?

The IUPAC name of N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate (CID 657941) is N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate.

What is the SMILES notation for N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate?

The canonical SMILES for N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)C1c1ccccc1.CN(C)C=O.

What is the InChIKey of N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate?

The InChIKey is FUFAYKWOCBYPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S.C3H7NO/c1-2-31-25(30)22-20(14-33-24-17(12-26)11-16-9-6-10-19(16)29-24)32-23(28)18(13-27)21(22)15-7-4-3-5-8-15;1-4(2)3-5/h3-5,7-8,11,21H,2,6,9-10,14,28H2,1H3;3H,1-2H3.

What are the key properties of N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate?

N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethylformamide;ethyl 6-amino-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 657941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).