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

C15H17ClN2O2S — CID 18378847

IUPACmethyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate
SMILESCOC(=O)CCCc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H17ClN2O2S/c1-20-12(19)8-4-7-11-17-14(16)13-9-5-2-3-6-10(9)21-15(13)18-11/h2-8H2,1H3
InChIKeyQRHSYACAMCADHE-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.72
Rot. Bonds4

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

methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate (PubChem CID 18378847) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate
PubChem CID18378847
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Namemethyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate
SMILESCOC(=O)CCCc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H17ClN2O2S/c1-20-12(19)8-4-7-11-17-14(16)13-9-5-2-3-6-10(9)21-15(13)18-11/h2-8H2,1H3
InChIKeyQRHSYACAMCADHE-UHFFFAOYSA-N
XLogP3.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 7-(4-chloro-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)heptanoate
CID 18378938
butyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]acetate
CID 90994180
methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate
CID 18378842
1-(3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-N,N-dimethylmethanamine
CID 24712198
2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 65133905
12-chloro-10-[(4-methylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 63498572
methyl 3-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanoate
CID 18378934
methyl 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]amino]butanoate
CID 9195746
1-[4-(5-butyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]butan-1-one
CID 42803411
2-ethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 949556
methyl 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 5048252
methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate?
The IUPAC name of methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate (CID 18378847) is methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate.
What is the SMILES notation for methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate?
The canonical SMILES for methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate is COC(=O)CCCc1nc(Cl)c2c3c(sc2n1)CCCC3.
What is the InChIKey of methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate?
The InChIKey is QRHSYACAMCADHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-20-12(19)8-4-7-11-17-14(16)13-9-5-2-3-6-10(9)21-15(13)18-11/h2-8H2,1H3.
What are the key properties of methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate?
methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate has a molecular weight of 324.83 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate is sourced from PubChem (CID 18378847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).