naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C16H14N2O5S — CID 7197015

IUPACnaphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc3ccccc3c2)c(=O)n(C)c1=O
InChIInChI=1S/C16H14N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3
InChIKeyTWFBSYNQHVKAPX-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.00
Rot. Bonds3

About naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7197015) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7197015
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namenaphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2ccc3ccccc3c2)c(=O)n(C)c1=O
InChIInChI=1S/C16H14N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3
InChIKeyTWFBSYNQHVKAPX-UHFFFAOYSA-N
XLogP1.00
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Ethylphenyl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonate
CID 7197013
(2-Methylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7197032
3,4-Dimethylphenyl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonate
CID 7197035
2,3-Dimethylphenyl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonate
CID 7197044
(3-Methylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7197005
[3-(Trifluoromethyl)phenyl] 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475237
(4-Methylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7197001
(3-Methyl-4-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7197017
2,3,5-Trimethylphenyl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonate
CID 7197022
(5-Methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7197024
Naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonate
CID 7197028
[1,1'-Biphenyl]-4-yl 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonate
CID 7197030

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7197015) is naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)Oc2ccc3ccccc3c2)c(=O)n(C)c1=O.
What is the InChIKey of naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is TWFBSYNQHVKAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3.
What are the key properties of naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 346.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7197015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).