4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide

C15H14N4O3S2 — CID 3354136

IUPAC4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ncccc3c2=O)cc1
InChIInChI=1S/C15H14N4O3S2/c16-24(21,22)11-5-3-10(4-6-11)7-9-19-14(20)12-2-1-8-17-13(12)18-15(19)23/h1-6,8H,7,9H2,(H2,16,21,22)(H,17,18,23)
InChIKeyZIAXYLDLWONNKG-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.34
Rot. Bonds4

About 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide

4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide (PubChem CID 3354136) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide
PubChem CID3354136
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Name4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ncccc3c2=O)cc1
InChIInChI=1S/C15H14N4O3S2/c16-24(21,22)11-5-3-10(4-6-11)7-9-19-14(20)12-2-1-8-17-13(12)18-15(19)23/h1-6,8H,7,9H2,(H2,16,21,22)(H,17,18,23)
InChIKeyZIAXYLDLWONNKG-UHFFFAOYSA-N
XLogP1.34
TPSA110.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide with MolForge

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Related Compounds

benzyl-methyl-[3-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)propyl]azanium
CID 4128084
3-(2-pyridin-4-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60904360
3-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 20879786
4-[2-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]benzenesulfonamide
CID 54995917
3-[2-(2-methylpiperidin-1-ium-1-yl)ethyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 4128079
4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585672
4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 45353609
(2S)-N-tert-butyl-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanylpropanamide
CID 27362180
3-[2-(4-chlorophenyl)ethyl]-6-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 4053333
4-[(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 5079345
4-[(12-methoxy-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]benzenesulfonamide
CID 174302691

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide (CID 3354136) is 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ncccc3c2=O)cc1.
What is the InChIKey of 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is ZIAXYLDLWONNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c16-24(21,22)11-5-3-10(4-6-11)7-9-19-14(20)12-2-1-8-17-13(12)18-15(19)23/h1-6,8H,7,9H2,(H2,16,21,22)(H,17,18,23).
What are the key properties of 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide?
4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 362.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 3354136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).