methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate

C13H14N2O3S — CID 117275155

IUPACmethyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
SMILESCOC(=O)C1CCCc2c1sc1nc(C)[nH]c(=O)c21
InChIInChI=1S/C13H14N2O3S/c1-6-14-11(16)9-7-4-3-5-8(13(17)18-2)10(7)19-12(9)15-6/h8H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyXJTRZZDVUBNSRT-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.89
Rot. Bonds1

About methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate

methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate (PubChem CID 117275155) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
PubChem CID117275155
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Namemethyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
SMILESCOC(=O)C1CCCc2c1sc1nc(C)[nH]c(=O)c21
InChIInChI=1S/C13H14N2O3S/c1-6-14-11(16)9-7-4-3-5-8(13(17)18-2)10(7)19-12(9)15-6/h8H,3-5H2,1-2H3,(H,14,15,16)
InChIKeyXJTRZZDVUBNSRT-UHFFFAOYSA-N
XLogP1.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

N-cyclopropyl-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 39084641
N-cyclohexyl-N,2,5-trimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 23769614
methyl 4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline-8-carboxylate
CID 115043971
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
12-methoxy-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-5-carboxylic acid
CID 117275174
10-(4-hydroxypiperidine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379675
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 8014448
methyl 1-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperidine-4-carboxylate
CID 2461200
(2R)-N-cyclopentyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7240595
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11909583
methyl 2-methylidenecyclopentane-1-carboxylate
CID 557112

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate?
The IUPAC name of methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate (CID 117275155) is methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate?
The canonical SMILES for methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate is COC(=O)C1CCCc2c1sc1nc(C)[nH]c(=O)c21.
What is the InChIKey of methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate?
The InChIKey is XJTRZZDVUBNSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-6-14-11(16)9-7-4-3-5-8(13(17)18-2)10(7)19-12(9)15-6/h8H,3-5H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate?
methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate has a molecular weight of 278.33 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate is sourced from PubChem (CID 117275155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).