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

C15H17N2O2S2- — CID 6928053

IUPAC(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate
SMILESCC[C@@H](Sc1ncnc2sc3c(c12)CC[C@@H](C)C3)C(=O)[O-]
InChIInChI=1S/C15H18N2O2S2/c1-3-10(15(18)19)20-13-12-9-5-4-8(2)6-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,18,19)/p-1/t8-,10-/m1/s1
InChIKeyHRYZRRFKXBZFHV-PSASIEDQSA-M
MW321.45 g/mol
LogP2.44
Rot. Bonds4

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

(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate (PubChem CID 6928053) has the molecular formula C15H17N2O2S2- and a molecular weight of 321.45 g/mol. Its IUPAC name is (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate.

Molecular Properties

Compound Name(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate
PubChem CID6928053
Molecular FormulaC15H17N2O2S2-
Molecular Weight321.45 g/mol
Exact Mass321.07
IUPAC Name(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate
SMILESCC[C@@H](Sc1ncnc2sc3c(c12)CC[C@@H](C)C3)C(=O)[O-]
InChIInChI=1S/C15H18N2O2S2/c1-3-10(15(18)19)20-13-12-9-5-4-8(2)6-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,18,19)/p-1/t8-,10-/m1/s1
InChIKeyHRYZRRFKXBZFHV-PSASIEDQSA-M
XLogP2.44
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate
CID 4647200
2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetic acid
CID 724892
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]propanenitrile
CID 7637420
7-methyl-4-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4557937
[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl] N,N-diethylcarbamodithioate
CID 1186747
(4-methylcyclohexyl) 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7747557
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
N-(2-ethoxyphenyl)-2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]propanamide
CID 3655836
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
CID 6928059
1-(4-chlorophenyl)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1189825
1-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]propan-2-one
CID 2484105

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate?
The IUPAC name of (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate (CID 6928053) is (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate.
What is the SMILES notation for (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate?
The canonical SMILES for (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate is CC[C@@H](Sc1ncnc2sc3c(c12)CC[C@@H](C)C3)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate?
The InChIKey is HRYZRRFKXBZFHV-PSASIEDQSA-M. The full InChI is InChI=1S/C15H18N2O2S2/c1-3-10(15(18)19)20-13-12-9-5-4-8(2)6-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,18,19)/p-1/t8-,10-/m1/s1.
What are the key properties of (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate?
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate has a molecular weight of 321.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate is sourced from PubChem (CID 6928053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).