cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate

C22H30N2O2S2 — CID 7130253

IUPACcyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
SMILESCC(C)(C)[C@H]1CCc2c(sc3ncnc(SCC(=O)OC4CCCCC4)c23)C1
InChIInChI=1S/C22H30N2O2S2/c1-22(2,3)14-9-10-16-17(11-14)28-21-19(16)20(23-13-24-21)27-12-18(25)26-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyJBGYVIKIZYUUKC-AWEZNQCLSA-N
MW418.63 g/mol
LogP5.81
Rot. Bonds4

About cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate

cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate (PubChem CID 7130253) has the molecular formula C22H30N2O2S2 and a molecular weight of 418.63 g/mol. Its IUPAC name is cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
PubChem CID7130253
Molecular FormulaC22H30N2O2S2
Molecular Weight418.63 g/mol
Exact Mass418.17
IUPAC Namecyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
SMILESCC(C)(C)[C@H]1CCc2c(sc3ncnc(SCC(=O)OC4CCCCC4)c23)C1
InChIInChI=1S/C22H30N2O2S2/c1-22(2,3)14-9-10-16-17(11-14)28-21-19(16)20(23-13-24-21)27-12-18(25)26-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyJBGYVIKIZYUUKC-AWEZNQCLSA-N
XLogP5.81
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

cyclohexyl 2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 3189770
cyclopentyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 44639454
cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate
CID 1144537
2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N,N-diethylacetamide
CID 3189348
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7130193
N'-[2-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]-4-chlorobenzohydrazide
CID 3189342
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 3166832
benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7674098
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
butyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 2792027
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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate (CID 7130253) is cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate is CC(C)(C)[C@H]1CCc2c(sc3ncnc(SCC(=O)OC4CCCCC4)c23)C1.
What is the InChIKey of cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The InChIKey is JBGYVIKIZYUUKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H30N2O2S2/c1-22(2,3)14-9-10-16-17(11-14)28-21-19(16)20(23-13-24-21)27-12-18(25)26-15-7-5-4-6-8-15/h13-15H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate has a molecular weight of 418.63 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[(7S)-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate is sourced from PubChem (CID 7130253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).