3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

C11H10N2O2S — CID 11333777

IUPAC3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCn1cnc2sc3c(c2c1=O)CCCC3=O
InChIInChI=1S/C11H10N2O2S/c1-13-5-12-10-8(11(13)15)6-3-2-4-7(14)9(6)16-10/h5H,2-4H2,1H3
InChIKeySHTIGZOXDJWUQG-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.51
Rot. Bonds

About 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione

3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (PubChem CID 11333777) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.

Molecular Properties

Compound Name3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
PubChem CID11333777
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
SMILESCn1cnc2sc3c(c2c1=O)CCCC3=O
InChIInChI=1S/C11H10N2O2S/c1-13-5-12-10-8(11(13)15)6-3-2-4-7(14)9(6)16-10/h5H,2-4H2,1H3
InChIKeySHTIGZOXDJWUQG-UHFFFAOYSA-N
XLogP1.51
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2790503
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
11-(3-hydroxypropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 19245035
(3-benzyl-4,8-dioxo-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl acetate
CID 59854752
4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 78881863
11-(3,3-dimethyl-2-oxobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7885794
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 4162700
6-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 37006738
3,5-dimethyl-4-oxo-N-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46985204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The IUPAC name of 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione (CID 11333777) is 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione.
What is the SMILES notation for 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The canonical SMILES for 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is Cn1cnc2sc3c(c2c1=O)CCCC3=O.
What is the InChIKey of 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
The InChIKey is SHTIGZOXDJWUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-13-5-12-10-8(11(13)15)6-3-2-4-7(14)9(6)16-10/h5H,2-4H2,1H3.
What are the key properties of 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione?
3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione has a molecular weight of 234.28 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione is sourced from PubChem (CID 11333777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).