ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate

C25H24N4O5S — CID 660190

IUPACethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC
InChIInChI=1S/C25H24N4O5S/c1-5-33-25(30)21-19(13-35-24-15(11-26)10-9-14(2)29-24)34-23(28)17(12-27)20(21)16-7-6-8-18(31-3)22(16)32-4/h6-10,20H,5,13,28H2,1-4H3
InChIKeyGGKXPNLNHSSFDX-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.70
Rot. Bonds8

About ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 660190) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID660190
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC
InChIInChI=1S/C25H24N4O5S/c1-5-33-25(30)21-19(13-35-24-15(11-26)10-9-14(2)29-24)34-23(28)17(12-27)20(21)16-7-6-8-18(31-3)22(16)32-4/h6-10,20H,5,13,28H2,1-4H3
InChIKeyGGKXPNLNHSSFDX-UHFFFAOYSA-N
XLogP3.70
TPSA140.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate (CID 660190) is ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc(C)ccc2C#N)OC(N)=C(C#N)C1c1cccc(OC)c1OC.
What is the InChIKey of ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is GGKXPNLNHSSFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-5-33-25(30)21-19(13-35-24-15(11-26)10-9-14(2)29-24)34-23(28)17(12-27)20(21)16-7-6-8-18(31-3)22(16)32-4/h6-10,20H,5,13,28H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-[(3-cyano-6-methyl-2-pyridinyl)sulfanylmethyl]-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 660190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).