sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate

C12H12ClN2NaO2S — CID 171837077

IUPACsodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate
SMILESCOC(C)Cn1cnc2ccc([S-])c(Cl)c2c1=O.[Na+]
InChIInChI=1S/C12H13ClN2O2S.Na/c1-7(17-2)5-15-6-14-8-3-4-9(18)11(13)10(8)12(15)16;/h3-4,6-7,18H,5H2,1-2H3;/q;+1/p-1
InChIKeyDRHPBFGCGKRKTL-UHFFFAOYSA-M
MW306.75 g/mol
LogP-1.01
Rot. Bonds3

About sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate

sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate (PubChem CID 171837077) has the molecular formula C12H12ClN2NaO2S and a molecular weight of 306.75 g/mol. Its IUPAC name is sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate.

Molecular Properties

Compound Namesodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate
PubChem CID171837077
Molecular FormulaC12H12ClN2NaO2S
Molecular Weight306.75 g/mol
Exact Mass306.02
IUPAC Namesodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate
SMILESCOC(C)Cn1cnc2ccc([S-])c(Cl)c2c1=O.[Na+]
InChIInChI=1S/C12H13ClN2O2S.Na/c1-7(17-2)5-15-6-14-8-3-4-9(18)11(13)10(8)12(15)16;/h3-4,6-7,18H,5H2,1-2H3;/q;+1/p-1
InChIKeyDRHPBFGCGKRKTL-UHFFFAOYSA-M
XLogP-1.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(2-hydroxypropyl)quinazolin-4-one
CID 117263443
3-(2-aminopropyl)-5-bromoquinazolin-4-one
CID 117263719
ethyl 3-[5-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-6-yl]sulfanylpropanoate
CID 166465162
5,6-dimethyl-3-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 167796604
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
8-ethyl-9-oxo-N'-propan-2-yl-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidamide
CID 24970388
6-bromo-5-fluoro-3-(2-methoxyethyl)quinazolin-4-one
CID 166465134
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one
CID 155747889
5,6-dichloro-3-(2-methylpentyl)pyrimidin-4-one
CID 114582971
4-(chloromethyl)-1-(2-methoxypropyl)imidazole
CID 106720806
3-ethyl-6-methylquinazolin-4-one
CID 70641598
5,6-dichloro-3-(propan-2-yloxymethyl)pyrimidin-4-one
CID 130551563

Frequently Asked Questions

What is the IUPAC name of sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate?
The IUPAC name of sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate (CID 171837077) is sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate.
What is the SMILES notation for sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate?
The canonical SMILES for sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate is COC(C)Cn1cnc2ccc([S-])c(Cl)c2c1=O.[Na+].
What is the InChIKey of sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate?
The InChIKey is DRHPBFGCGKRKTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13ClN2O2S.Na/c1-7(17-2)5-15-6-14-8-3-4-9(18)11(13)10(8)12(15)16;/h3-4,6-7,18H,5H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate?
sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate has a molecular weight of 306.75 g/mol, XLogP of -1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-3-(2-methoxypropyl)-4-oxoquinazoline-6-thiolate is sourced from PubChem (CID 171837077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).