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

C19H23ClN2O2S — CID 18378842

IUPACmethyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2nc(Cl)c3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C19H23ClN2O2S/c1-24-15(23)10-11-6-8-12(9-7-11)18-21-17(20)16-13-4-2-3-5-14(13)25-19(16)22-18/h11-12H,2-10H2,1H3
InChIKeyVMKPTYHQWWZPHU-UHFFFAOYSA-N
MW378.93 g/mol
LogP5.06
Rot. Bonds3

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

methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate (PubChem CID 18378842) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate
PubChem CID18378842
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Namemethyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2nc(Cl)c3c4c(sc3n2)CCCC4)CC1
InChIInChI=1S/C19H23ClN2O2S/c1-24-15(23)10-11-6-8-12(9-7-11)18-21-17(20)16-13-4-2-3-5-14(13)25-19(16)22-18/h11-12H,2-10H2,1H3
InChIKeyVMKPTYHQWWZPHU-UHFFFAOYSA-N
XLogP5.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.93
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate
CID 18378847
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211
N-(4-acetamidophenyl)-2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1435180
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 7130419
2-[4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexyl]acetic acid
CID 18378857
(10-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62252703
N-methyl-10-(4-methylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63487286
2-[(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1435172
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
methyl 2-[4-(4-methylpiperidin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]acetate
CID 4639504
N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 65334670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate (CID 18378842) is methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate is COC(=O)CC1CCC(c2nc(Cl)c3c4c(sc3n2)CCCC4)CC1.
What is the InChIKey of methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate?
The InChIKey is VMKPTYHQWWZPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-24-15(23)10-11-6-8-12(9-7-11)18-21-17(20)16-13-4-2-3-5-14(13)25-19(16)22-18/h11-12H,2-10H2,1H3.
What are the key properties of methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate?
methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate has a molecular weight of 378.93 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate is sourced from PubChem (CID 18378842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).