methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C13H14N2O2S — CID 122607734

IUPACmethyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)[C@H]1CCc2c(sc3ncnc(C)c23)C1
InChIInChI=1S/C13H14N2O2S/c1-7-11-9-4-3-8(13(16)17-2)5-10(9)18-12(11)15-6-14-7/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyDXUQEUIKOOUSRN-QMMMGPOBSA-N
MW262.33 g/mol
LogP2.28
Rot. Bonds1

About methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 122607734) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID122607734
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namemethyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)[C@H]1CCc2c(sc3ncnc(C)c23)C1
InChIInChI=1S/C13H14N2O2S/c1-7-11-9-4-3-8(13(16)17-2)5-10(9)18-12(11)15-6-14-7/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyDXUQEUIKOOUSRN-QMMMGPOBSA-N
XLogP2.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

(7S)-4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 135240134
ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 144966900
methyl 2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]acetate
CID 2484097
ethyl (7R)-4-[(5-methoxy-2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 72548970
ethyl 4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 123844343
ethyl (7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118554301
ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 157118670
N-tert-butyl-4-chloro-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015364
ethyl (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104277
ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104319
(7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 144966939
4-amino-N-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 56666872

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 122607734) is methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is COC(=O)[C@H]1CCc2c(sc3ncnc(C)c23)C1.
What is the InChIKey of methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is DXUQEUIKOOUSRN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-7-11-9-4-3-8(13(16)17-2)5-10(9)18-12(11)15-6-14-7/h6,8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 262.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-4-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 122607734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).