5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one

C14H12N4O4S — CID 90621143

IUPAC5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(S(=O)(=O)N3CCc4ncncc4C3)ccc2o1
InChIInChI=1S/C14H12N4O4S/c19-14-17-12-5-10(1-2-13(12)22-14)23(20,21)18-4-3-11-9(7-18)6-15-8-16-11/h1-2,5-6,8H,3-4,7H2,(H,17,19)
InChIKeySLGVLLPLXHZZFO-UHFFFAOYSA-N
MW332.34 g/mol
LogP0.66
Rot. Bonds2

About 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one

5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 90621143) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one
PubChem CID90621143
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Name5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2cc(S(=O)(=O)N3CCc4ncncc4C3)ccc2o1
InChIInChI=1S/C14H12N4O4S/c19-14-17-12-5-10(1-2-13(12)22-14)23(20,21)18-4-3-11-9(7-18)6-15-8-16-11/h1-2,5-6,8H,3-4,7H2,(H,17,19)
InChIKeySLGVLLPLXHZZFO-UHFFFAOYSA-N
XLogP0.66
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
5-pyrrolidin-1-ylsulfonyl-3H-1,3-benzoxazol-2-one
CID 110760633
6-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621156
6-[4-(2-chlorophenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 72719553
5-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 100754268
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 146024901
5-[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 119100430
6-(3-chloro-4-methylphenyl)sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 90585468
5-[4-(1-methylimidazol-2-yl)piperidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 72844155
5-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122341360
5-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122345585
1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618417

Frequently Asked Questions

What is the IUPAC name of 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one (CID 90621143) is 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one is O=c1[nH]c2cc(S(=O)(=O)N3CCc4ncncc4C3)ccc2o1.
What is the InChIKey of 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is SLGVLLPLXHZZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c19-14-17-12-5-10(1-2-13(12)22-14)23(20,21)18-4-3-11-9(7-18)6-15-8-16-11/h1-2,5-6,8H,3-4,7H2,(H,17,19).
What are the key properties of 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one?
5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 332.34 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-ylsulfonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 90621143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).