4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane

C14H19ClN2O2S — CID 144675954

IUPAC4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane
SMILESCOC.COC1(C)CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C12H13ClN2OS.C2H6O/c1-12(16-2)4-3-7-8(5-12)17-11-9(7)10(13)14-6-15-11;1-3-2/h6H,3-5H2,1-2H3;1-2H3
InChIKeyKDDLYWLPZSJHNI-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.50
Rot. Bonds1

About 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane

4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane (PubChem CID 144675954) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane.

Molecular Properties

Compound Name4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane
PubChem CID144675954
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane
SMILESCOC.COC1(C)CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C12H13ClN2OS.C2H6O/c1-12(16-2)4-3-7-8(5-12)17-11-9(7)10(13)14-6-15-11;1-3-2/h6H,3-5H2,1-2H3;1-2H3
InChIKeyKDDLYWLPZSJHNI-UHFFFAOYSA-N
XLogP3.50
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane with MolForge

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Related Compounds

(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
4-chloro-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 159342571
(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-ethoxymethanol
CID 163440877
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
3-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-1,1-dimethylurea
CID 123275053
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
CID 123876360
N-tert-butyl-4-chloro-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015364
[tert-butyl(methyl)amino]-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-oxoazanium
CID 123222084
2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-N,N-dimethylacetamide
CID 123561616
4-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-N,N-dimethylbutanamide
CID 123379347
N-(1-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58218078

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane?
The IUPAC name of 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane (CID 144675954) is 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane.
What is the SMILES notation for 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane?
The canonical SMILES for 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane is COC.COC1(C)CCc2c(sc3ncnc(Cl)c23)C1.
What is the InChIKey of 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane?
The InChIKey is KDDLYWLPZSJHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS.C2H6O/c1-12(16-2)4-3-7-8(5-12)17-11-9(7)10(13)14-6-15-11;1-3-2/h6H,3-5H2,1-2H3;1-2H3.
What are the key properties of 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane?
4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane has a molecular weight of 314.84 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-7-methyl-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine;methoxymethane is sourced from PubChem (CID 144675954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).