7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C14H10ClN5OS — CID 139222780

IUPAC7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN5OS/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)18-12-10(9)13(21)20-14(22)19-12/h1-4,9H,17H2,(H3,18,19,20,21,22)
InChIKeyWUIYVCPYPUJBPJ-UHFFFAOYSA-N
MW331.79 g/mol
LogP2.34
Rot. Bonds1

About 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile

7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 139222780) has the molecular formula C14H10ClN5OS and a molecular weight of 331.79 g/mol. Its IUPAC name is 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID139222780
Molecular FormulaC14H10ClN5OS
Molecular Weight331.79 g/mol
Exact Mass331.03
IUPAC Name7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN5OS/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)18-12-10(9)13(21)20-14(22)19-12/h1-4,9H,17H2,(H3,18,19,20,21,22)
InChIKeyWUIYVCPYPUJBPJ-UHFFFAOYSA-N
XLogP2.34
TPSA110.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.79
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 139222780) is 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is N#CC1=C(N)Nc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Cl)cc1.
What is the InChIKey of 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is WUIYVCPYPUJBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5OS/c15-7-3-1-6(2-4-7)9-8(5-16)11(17)18-12-10(9)13(21)20-14(22)19-12/h1-4,9H,17H2,(H3,18,19,20,21,22).
What are the key properties of 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 331.79 g/mol, XLogP of 2.34, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(4-chlorophenyl)-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 139222780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).