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

C25H20ClN5O5S — CID 5121150

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

ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate (PubChem CID 5121150) has the molecular formula C25H20ClN5O5S and a molecular weight of 537.99 g/mol. Its IUPAC name is ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
• PubChem CID: 5121150
• Molecular Formula: C25H20ClN5O5S
• Molecular Weight: 537.99 g/mol
• Exact Mass: 537.09
• IUPAC Name: ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)C1c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20ClN5O5S/c1-2-35-25(32)22-20(12-37-24-15(10-27)8-13-4-3-5-18(13)30-24)36-23(29)16(11-28)21(22)14-6-7-17(26)19(9-14)31(33)34/h6-9,21H,2-5,12,29H2,1H3
• InChIKey: QJRZRHPJTKGAHY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 165.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.99
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate?

The IUPAC name of ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate (CID 5121150) is ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate.

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

The canonical SMILES for ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)C1c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is QJRZRHPJTKGAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O5S/c1-2-35-25(32)22-20(12-37-24-15(10-27)8-13-4-3-5-18(13)30-24)36-23(29)16(11-28)21(22)14-6-7-17(26)19(9-14)31(33)34/h6-9,21H,2-5,12,29H2,1H3.

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

ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate has a molecular weight of 537.99 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-amino-4-(4-chloro-3-nitrophenyl)-5-cyano-2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanylmethyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 5121150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).