3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one

C18H17N3O4S — CID 9360367

IUPAC3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C18H17N3O4S/c1-25-11-10-20-17(22)14-7-3-4-8-15(14)19-18(20)26-12-13-6-2-5-9-16(13)21(23)24/h2-9H,10-12H2,1H3
InChIKeyKMECAUMALBKMNK-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.24
Rot. Bonds7

About 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 9360367) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID9360367
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESCOCCn1c(SCc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O
InChIInChI=1S/C18H17N3O4S/c1-25-11-10-20-17(22)14-7-3-4-8-15(14)19-18(20)26-12-13-6-2-5-9-16(13)21(23)24/h2-9H,10-12H2,1H3
InChIKeyKMECAUMALBKMNK-UHFFFAOYSA-N
XLogP3.24
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

11-(2-methoxyethyl)-10-[(2-nitrophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7681500
3-(2-methoxyethyl)-2-(2-phenoxyethylsulfanyl)quinazolin-4-one
CID 2082259
3-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 8833695
3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2610767
N-[(2-chlorophenyl)methyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7455992
2-[4-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N,N-dimethylacetamide
CID 43071635
N'-[2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2610566
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
7-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3250794
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 9360367) is 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one is COCCn1c(SCc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is KMECAUMALBKMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-25-11-10-20-17(22)14-7-3-4-8-15(14)19-18(20)26-12-13-6-2-5-9-16(13)21(23)24/h2-9H,10-12H2,1H3.
What are the key properties of 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 371.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-2-[(2-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 9360367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).