5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C13H10ClN3O2S — CID 10590885

IUPAC5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2ccccc2Cl)c2c([nH]c(=S)[nH]c2=O)N1
InChIInChI=1S/C13H10ClN3O2S/c14-8-4-2-1-3-6(8)7-5-9(18)15-11-10(7)12(19)17-13(20)16-11/h1-4,7H,5H2,(H3,15,16,17,18,19,20)
InChIKeyZJNYXTVRBOXRQJ-UHFFFAOYSA-N
MW307.76 g/mol
LogP2.56
Rot. Bonds1

About 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 10590885) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID10590885
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESO=C1CC(c2ccccc2Cl)c2c([nH]c(=S)[nH]c2=O)N1
InChIInChI=1S/C13H10ClN3O2S/c14-8-4-2-1-3-6(8)7-5-9(18)15-11-10(7)12(19)17-13(20)16-11/h1-4,7H,5H2,(H3,15,16,17,18,19,20)
InChIKeyZJNYXTVRBOXRQJ-UHFFFAOYSA-N
XLogP2.56
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-2-(methylsulfanyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135439638
5-(2-chlorophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione
CID 3162452
2-amino-5-(2-chloro-6-fluorophenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-4,7(3H,6H)-dione
CID 135413797
5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2729982
5-(4-Chloro-phenyl)-2,8-dimercapto-5H-pyrano[2,3-d
CID 3003719
6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(2,4-dichlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 2815449
5-(4-Chlorophenyl)-8,8-dimethyl-2-sulfanylidene-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H-pyrimido[4,5-B]quinoline-4,6-dione
CID 2815050
5-(3-chlorophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione
CID 22430725
5-(2-Chlorophenyl)-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-2,4,7-trione
CID 10613553
4-Amino-6-hydroxy-5-(4-chlorophenyl)-1,5,9,10-tetrahydropyrimidino[5',4'-6,5]pyridino[2,3-d]pyrimidine-2,8-dithione
CID 6320732
5-(2-chloro-6-fluorophenyl)-1,3-dimethyl-5,8-dihydropyrido[2,3-d]pyrimidine-2,4,7(1H,3H,6H)-trione
CID 5297118
5-[(2-chloro-4-fluorophenyl)methyl]-6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 88971133

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 10590885) is 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is O=C1CC(c2ccccc2Cl)c2c([nH]c(=S)[nH]c2=O)N1.
What is the InChIKey of 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is ZJNYXTVRBOXRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-8-4-2-1-3-6(8)7-5-9(18)15-11-10(7)12(19)17-13(20)16-11/h1-4,7H,5H2,(H3,15,16,17,18,19,20).
What are the key properties of 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 307.76 g/mol, XLogP of 2.56, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 10590885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).