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

C20H20N2O2S2 — CID 7674098

IUPACbenzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
SMILESC[C@@H]1CCc2c(sc3ncnc(SCC(=O)OCc4ccccc4)c23)C1
InChIInChI=1S/C20H20N2O2S2/c1-13-7-8-15-16(9-13)26-20-18(15)19(21-12-22-20)25-11-17(23)24-10-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/t13-/m1/s1
InChIKeyYJMCSXPYAHOCIU-CYBMUJFWSA-N
MW384.53 g/mol
LogP4.65
Rot. Bonds5

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

benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate (PubChem CID 7674098) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
PubChem CID7674098
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Namebenzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
SMILESC[C@@H]1CCc2c(sc3ncnc(SCC(=O)OCc4ccccc4)c23)C1
InChIInChI=1S/C20H20N2O2S2/c1-13-7-8-15-16(9-13)26-20-18(15)19(21-12-22-20)25-11-17(23)24-10-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/t13-/m1/s1
InChIKeyYJMCSXPYAHOCIU-CYBMUJFWSA-N
XLogP4.65
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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
butyl 2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetate
CID 2792027
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
N-benzyl-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 2295750
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
1-(2-fluorophenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 7637535
1-(4-chlorophenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1189825
N-(2-ethoxyphenyl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
CID 1074019
methyl 4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 44638046
N-(2,6-diethylphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 44636119
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1132474
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 44640959

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate (CID 7674098) is benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate is C[C@@H]1CCc2c(sc3ncnc(SCC(=O)OCc4ccccc4)c23)C1.
What is the InChIKey of benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
The InChIKey is YJMCSXPYAHOCIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c1-13-7-8-15-16(9-13)26-20-18(15)19(21-12-22-20)25-11-17(23)24-10-14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3/t13-/m1/s1.
What are the key properties of benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate?
benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate has a molecular weight of 384.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate is sourced from PubChem (CID 7674098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).