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

C18H22N2O2S2 — CID 1144537

IUPACcyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)OC1CCCCC1
InChIInChI=1S/C18H22N2O2S2/c21-15(22-12-6-2-1-3-7-12)10-23-17-16-13-8-4-5-9-14(13)24-18(16)20-11-19-17/h11-12H,1-10H2
InChIKeySQBRQNRHDIOPQU-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.54
Rot. Bonds4

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

cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate (PubChem CID 1144537) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate
PubChem CID1144537
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Namecyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)OC1CCCCC1
InChIInChI=1S/C18H22N2O2S2/c21-15(22-12-6-2-1-3-7-12)10-23-17-16-13-8-4-5-9-14(13)24-18(16)20-11-19-17/h11-12H,1-10H2
InChIKeySQBRQNRHDIOPQU-UHFFFAOYSA-N
XLogP4.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 44639454
cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7130253
cyclohexyl 2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3189770
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
4-(cyclohexylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 866036
1-piperidin-1-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2942832
N-[(1R,2S)-2-methylcyclohexyl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7777604
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1176276
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoic acid
CID 793585
1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone
CID 2241599
1-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]pyrrolidin-2-one
CID 7886314

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate?
The IUPAC name of cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate (CID 1144537) is cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate.
What is the SMILES notation for cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate?
The canonical SMILES for cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate is O=C(CSc1ncnc2sc3c(c12)CCCC3)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate?
The InChIKey is SQBRQNRHDIOPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c21-15(22-12-6-2-1-3-7-12)10-23-17-16-13-8-4-5-9-14(13)24-18(16)20-11-19-17/h11-12H,1-10H2.
What are the key properties of cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate?
cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate has a molecular weight of 362.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate is sourced from PubChem (CID 1144537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).