4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine

C8H9ClN2O2S2 — CID 83196980

IUPAC4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCS(=O)(=O)Cc1nc(Cl)c2c(n1)CSC2
InChIInChI=1S/C8H9ClN2O2S2/c1-15(12,13)4-7-10-6-3-14-2-5(6)8(9)11-7/h2-4H2,1H3
InChIKeyHIHKKJBPRFYXNC-UHFFFAOYSA-N
MW264.76 g/mol
LogP1.42
Rot. Bonds2

About 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine

4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 83196980) has the molecular formula C8H9ClN2O2S2 and a molecular weight of 264.76 g/mol. Its IUPAC name is 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID83196980
Molecular FormulaC8H9ClN2O2S2
Molecular Weight264.76 g/mol
Exact Mass263.98
IUPAC Name4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESCS(=O)(=O)Cc1nc(Cl)c2c(n1)CSC2
InChIInChI=1S/C8H9ClN2O2S2/c1-15(12,13)4-7-10-6-3-14-2-5(6)8(9)11-7/h2-4H2,1H3
InChIKeyHIHKKJBPRFYXNC-UHFFFAOYSA-N
XLogP1.42
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Chloro-5,7-dihydro-2-methylthieno(3,4-d)pyrimidine
CID 79796
2,4-Dichloro-5,7-dihydrothieno[3,4-d]pyrimidine
CID 72207289
2,4-Dichloro-7-methyl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
CID 89487319
2,4-dichloro-5H,7H-6lambda6-thieno(3,4-d)pyrimidine-6,6-dione
CID 89487453
4-Chloro-5-fluoro-6-methyl-2-(methylsulfonylmethyl)pyrimidine
CID 65998640
4-Chloro-2-(2,2,2-trifluoroethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
CID 83191317
4-Chloro-2-(3,3,3-trifluoropropyl)-5,7-dihydrothieno[3,4-d]pyrimidine
CID 83196239
3-(4-Chloro-5-fluoro-6-methylpyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336174
4-Chloro-5-fluoro-6-methyl-2-(1-methylsulfonylethyl)pyrimidine
CID 116633014
4-Chloro-5-ethylsulfonyl-2-methyl-6-(trifluoromethyl)pyrimidine
CID 172414724
Thieno[3,4-d]pyrimidine, 4-chloro-5,7-dihydro-2-methyl-, 6,6-dioxide
CID 10998501
4-Chloro-2-cyclopropyl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
CID 59686253

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine (CID 83196980) is 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine is CS(=O)(=O)Cc1nc(Cl)c2c(n1)CSC2.
What is the InChIKey of 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is HIHKKJBPRFYXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S2/c1-15(12,13)4-7-10-6-3-14-2-5(6)8(9)11-7/h2-4H2,1H3.
What are the key properties of 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine?
4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 264.76 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 83196980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).