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

C13H14N3O2S- — CID 6928059

IUPAC2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
SMILESC[C@@H]1CCc2c(sc3ncnc(NCC(=O)[O-])c23)C1
InChIInChI=1S/C13H15N3O2S/c1-7-2-3-8-9(4-7)19-13-11(8)12(15-6-16-13)14-5-10(17)18/h6-7H,2-5H2,1H3,(H,17,18)(H,14,15,16)/p-1/t7-/m1/s1
InChIKeyHODHTZABTGRJPR-SSDOTTSWSA-M
MW276.34 g/mol
LogP0.98
Rot. Bonds3

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

2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate (PubChem CID 6928059) has the molecular formula C13H14N3O2S- and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Name2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
PubChem CID6928059
Molecular FormulaC13H14N3O2S-
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate
SMILESC[C@@H]1CCc2c(sc3ncnc(NCC(=O)[O-])c23)C1
InChIInChI=1S/C13H15N3O2S/c1-7-2-3-8-9(4-7)19-13-11(8)12(15-6-16-13)14-5-10(17)18/h6-7H,2-5H2,1H3,(H,17,18)(H,14,15,16)/p-1/t7-/m1/s1
InChIKeyHODHTZABTGRJPR-SSDOTTSWSA-M
XLogP0.98
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 7174307
(7S)-7-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 9251872
methyl 2-[(6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]acetate
CID 3507517
N-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]cyclopropanecarboxamide
CID 32956182
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
1-[4-[2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 94420274
5-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]pentan-1-ol
CID 2791856
N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 24679833
(7S)-7-methyl-N-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2445190
methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
7-methyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4574199

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate?
The IUPAC name of 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate (CID 6928059) is 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate?
The canonical SMILES for 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate is C[C@@H]1CCc2c(sc3ncnc(NCC(=O)[O-])c23)C1.
What is the InChIKey of 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate?
The InChIKey is HODHTZABTGRJPR-SSDOTTSWSA-M. The full InChI is InChI=1S/C13H15N3O2S/c1-7-2-3-8-9(4-7)19-13-11(8)12(15-6-16-13)14-5-10(17)18/h6-7H,2-5H2,1H3,(H,17,18)(H,14,15,16)/p-1/t7-/m1/s1.
What are the key properties of 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate?
2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate has a molecular weight of 276.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 6928059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).