4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine

C16H20ClN3OS — CID 82065571

IUPAC4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
SMILESCC1CN(c2nc(Cl)nc3sc4c(c23)CCCC4)CC(C)O1
InChIInChI=1S/C16H20ClN3OS/c1-9-7-20(8-10(2)21-9)14-13-11-5-3-4-6-12(11)22-15(13)19-16(17)18-14/h9-10H,3-8H2,1-2H3
InChIKeyUVFIKWYXWXRVOA-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.84
Rot. Bonds1

About 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine

4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine (PubChem CID 82065571) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
PubChem CID82065571
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
SMILESCC1CN(c2nc(Cl)nc3sc4c(c23)CCCC4)CC(C)O1
InChIInChI=1S/C16H20ClN3OS/c1-9-7-20(8-10(2)21-9)14-13-11-5-3-4-6-12(11)22-15(13)19-16(17)18-14/h9-10H,3-8H2,1-2H3
InChIKeyUVFIKWYXWXRVOA-UHFFFAOYSA-N
XLogP3.84
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine with MolForge

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Related Compounds

(2R,6R)-2,6-dimethyl-4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 722581
2-chloro-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 82065569
10-chloro-12-pyrrolidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 82065723
(2R,6R)-4-[2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 2106349
12-(azepan-1-yl)-10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 93213889
10-chloro-12-piperidin-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 82065738
2-chloro-4-piperazin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 46228417
(2R,6R)-2,6-dimethyl-4-[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]morpholine
CID 9211284
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 82066538
1-(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)pyrrolidine-2-carboxylic acid
CID 82065732
2-chloro-N-(2-methylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066247

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine?
The IUPAC name of 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine (CID 82065571) is 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine.
What is the SMILES notation for 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine?
The canonical SMILES for 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine is CC1CN(c2nc(Cl)nc3sc4c(c23)CCCC4)CC(C)O1.
What is the InChIKey of 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine?
The InChIKey is UVFIKWYXWXRVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-9-7-20(8-10(2)21-9)14-13-11-5-3-4-6-12(11)22-15(13)19-16(17)18-14/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine?
4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine has a molecular weight of 337.88 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-2,6-dimethylmorpholine is sourced from PubChem (CID 82065571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).