ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate

C29H24N4O4S — CID 4681472

IUPACethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C29H24N4O4S/c1-3-36-29(34)26-24(37-27(32)22(16-31)25(26)19-9-12-21(35-2)13-10-19)17-38-28-20(15-30)11-14-23(33-28)18-7-5-4-6-8-18/h4-14,25H,3,17,32H2,1-2H3
InChIKeyOCSHCMVAQDCYOQ-UHFFFAOYSA-N
MW524.60 g/mol
LogP5.05
Rot. Bonds8

About ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 4681472) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID4681472
Molecular FormulaC29H24N4O4S
Molecular Weight524.60 g/mol
Exact Mass524.15
IUPAC Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C29H24N4O4S/c1-3-36-29(34)26-24(37-27(32)22(16-31)25(26)19-9-12-21(35-2)13-10-19)17-38-28-20(15-30)11-14-23(33-28)18-7-5-4-6-8-18/h4-14,25H,3,17,32H2,1-2H3
InChIKeyOCSHCMVAQDCYOQ-UHFFFAOYSA-N
XLogP5.05
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate (CID 4681472) is ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is OCSHCMVAQDCYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-3-36-29(34)26-24(37-27(32)22(16-31)25(26)19-9-12-21(35-2)13-10-19)17-38-28-20(15-30)11-14-23(33-28)18-7-5-4-6-8-18/h4-14,25H,3,17,32H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 524.60 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 4681472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).