ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate

C30H26ClN5O3S2 — CID 23991867

About ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate

ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate (PubChem CID 23991867) has the molecular formula C30H26ClN5O3S2 and a molecular weight of 604.16 g/mol. Its IUPAC name is ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate
• PubChem CID: 23991867
• Molecular Formula: C30H26ClN5O3S2
• Molecular Weight: 604.16 g/mol
• Exact Mass: 603.12
• IUPAC Name: ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(SCc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H26ClN5O3S2/c1-3-38-29(37)27-25(17-6-8-18(31)9-7-17)20(14-33)28(34)39-30(27)41-16-23-19(13-32)26(24-5-4-12-40-24)21-15-36(2)11-10-22(21)35-23/h4-9,12,25H,3,10-11,15-16,34H2,1-2H3
• InChIKey: ORMRTYJVQUUTRH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 125.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.16
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate?

The IUPAC name of ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate (CID 23991867) is ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(SCc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(Cl)cc1.

What is the InChIKey of ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate?

The InChIKey is ORMRTYJVQUUTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O3S2/c1-3-38-29(37)27-25(17-6-8-18(31)9-7-17)20(14-33)28(34)39-30(27)41-16-23-19(13-32)26(24-5-4-12-40-24)21-15-36(2)11-10-22(21)35-23/h4-9,12,25H,3,10-11,15-16,34H2,1-2H3.

What are the key properties of ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate?

ethyl 6-amino-4-(4-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate has a molecular weight of 604.16 g/mol, XLogP of 5.84, 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-chlorophenyl)-5-cyano-2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)methylsulfanyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 23991867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).