7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C15H11N5O3S — CID 135403971

IUPAC7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc3[nH]c(=S)[nH]c(=O)c23)ccc1O
InChIInChI=1S/C15H11N5O3S/c1-23-9-4-6(2-3-8(9)21)10-7(5-16)12(17)18-13-11(10)14(22)20-15(24)19-13/h2-4,21H,1H3,(H4,17,18,19,20,22,24)
InChIKeyHSSAIFWPEFRQKB-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.82
Rot. Bonds2

About 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 135403971) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID135403971
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc3[nH]c(=S)[nH]c(=O)c23)ccc1O
InChIInChI=1S/C15H11N5O3S/c1-23-9-4-6(2-3-8(9)21)10-7(5-16)12(17)18-13-11(10)14(22)20-15(24)19-13/h2-4,21H,1H3,(H4,17,18,19,20,22,24)
InChIKeyHSSAIFWPEFRQKB-UHFFFAOYSA-N
XLogP1.82
TPSA140.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 135403971) is 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is COc1cc(-c2c(C#N)c(N)nc3[nH]c(=S)[nH]c(=O)c23)ccc1O.
What is the InChIKey of 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is HSSAIFWPEFRQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3S/c1-23-9-4-6(2-3-8(9)21)10-7(5-16)12(17)18-13-11(10)14(22)20-15(24)19-13/h2-4,21H,1H3,(H4,17,18,19,20,22,24).
What are the key properties of 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 341.35 g/mol, XLogP of 1.82, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(4-hydroxy-3-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 135403971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).