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

C26H26N4O4S — CID 3708639

IUPACethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C26H26N4O4S/c1-5-20-15(3)11-17(12-27)25(30-20)35-14-21-23(26(31)33-6-2)22(19(13-28)24(29)34-21)16-7-9-18(32-4)10-8-16/h7-11,22H,5-6,14,29H2,1-4H3
InChIKeyJPPZFMHAKTTZSB-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.25
Rot. Bonds8

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

ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 3708639) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID3708639
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C26H26N4O4S/c1-5-20-15(3)11-17(12-27)25(30-20)35-14-21-23(26(31)33-6-2)22(19(13-28)24(29)34-21)16-7-9-18(32-4)10-8-16/h7-11,22H,5-6,14,29H2,1-4H3
InChIKeyJPPZFMHAKTTZSB-UHFFFAOYSA-N
XLogP4.25
TPSA131.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
6-Amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)-phenyl]-2-methyl-4H-pyran-3-carboxylic acid methyl ester
CID 3125638
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(2-pyridylthiomethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate
CID 3125646
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
Methyl 2-[3-cyano-4-(furan-2-yl)-6-phenylpyridin-2-yl]sulfanylacetate
CID 658573
Ethyl 2-[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanylacetate
CID 659270
Butyl {[6-amino-3,5-dicyano-4-(4-methoxyphenyl)pyridin-2-yl]sulfanyl}acetate
CID 659299
ethyl 6-amino-5-cyano-2-{[(3-cyano-6-methylpyridin-2-yl)sulfanyl]methyl}-4-(2,3-dimethoxyphenyl)-4H-pyran-3-carboxylate
CID 660190
2-{[3-Cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}acetamide
CID 1049199
2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic Acid
CID 2139032
ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-ylpyridin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 3457954
Ethyl 4-(2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamido)benzoate
CID 4179349

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate (CID 3708639) is ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-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-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSc2nc(CC)c(C)cc2C#N)OC(N)=C(C#N)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is JPPZFMHAKTTZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-5-20-15(3)11-17(12-27)25(30-20)35-14-21-23(26(31)33-6-2)22(19(13-28)24(29)34-21)16-7-9-18(32-4)10-8-16/h7-11,22H,5-6,14,29H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 490.59 g/mol, XLogP of 4.25, 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-ethyl-5-methyl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3708639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).