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

C27H21N5O3S — CID 21157498

IUPACethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C(S)c2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1cccnc1
InChIInChI=1S/C27H21N5O3S/c1-2-34-27(33)22-21(18-9-6-12-31-15-18)19(14-29)26(30)35-24(22)25(36)23-17(13-28)10-11-20(32-23)16-7-4-3-5-8-16/h3-12,15,21,25,36H,2,30H2,1H3
InChIKeyBGTLNWRSWSXZDS-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.31
Rot. Bonds6

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

ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate (PubChem CID 21157498) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate
PubChem CID21157498
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC Nameethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C(S)c2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1cccnc1
InChIInChI=1S/C27H21N5O3S/c1-2-34-27(33)22-21(18-9-6-12-31-15-18)19(14-29)26(30)35-24(22)25(36)23-17(13-28)10-11-20(32-23)16-7-4-3-5-8-16/h3-12,15,21,25,36H,2,30H2,1H3
InChIKeyBGTLNWRSWSXZDS-UHFFFAOYSA-N
XLogP4.31
TPSA134.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 2-amino-5-cyano-6-(2-ethoxy-2-oxoethyl)-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 3241678
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate
CID 169392609
ethyl 6-amino-5-cyano-2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanylmethyl]-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 3457954
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate
CID 169392682
ethyl 6-amino-5-cyano-4-[3-(3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391082

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate (CID 21157498) is ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C(S)c2nc(-c3ccccc3)ccc2C#N)OC(N)=C(C#N)C1c1cccnc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate?
The InChIKey is BGTLNWRSWSXZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-2-34-27(33)22-21(18-9-6-12-31-15-18)19(14-29)26(30)35-24(22)25(36)23-17(13-28)10-11-20(32-23)16-7-4-3-5-8-16/h3-12,15,21,25,36H,2,30H2,1H3.
What are the key properties of ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-[(3-cyano-6-phenyl-2-pyridinyl)-sulfanylmethyl]-4-pyridin-3-yl-4H-pyran-3-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 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-pyridin-3-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 21157498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).