2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

C14H12N4O3S — CID 135646870

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
SMILESCc1cc(=O)[nH]c(SCC2=NNC(=O)c3ccccc3O2)n1
InChIInChI=1S/C14H12N4O3S/c1-8-6-11(19)16-14(15-8)22-7-12-17-18-13(20)9-4-2-3-5-10(9)21-12/h2-6H,7H2,1H3,(H,18,20)(H,15,16,19)
InChIKeyZGIVZPMQLLISCY-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.31
Rot. Bonds3

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one (PubChem CID 135646870) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
PubChem CID135646870
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
SMILESCc1cc(=O)[nH]c(SCC2=NNC(=O)c3ccccc3O2)n1
InChIInChI=1S/C14H12N4O3S/c1-8-6-11(19)16-14(15-8)22-7-12-17-18-13(20)9-4-2-3-5-10(9)21-12/h2-6H,7H2,1H3,(H,18,20)(H,15,16,19)
InChIKeyZGIVZPMQLLISCY-UHFFFAOYSA-N
XLogP1.31
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one (CID 135646870) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one is Cc1cc(=O)[nH]c(SCC2=NNC(=O)c3ccccc3O2)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The InChIKey is ZGIVZPMQLLISCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-8-6-11(19)16-14(15-8)22-7-12-17-18-13(20)9-4-2-3-5-10(9)21-12/h2-6H,7H2,1H3,(H,18,20)(H,15,16,19).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one has a molecular weight of 316.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one is sourced from PubChem (CID 135646870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).