6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione

C9H9ClN2O2S — CID 170981691

IUPAC6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)[nH]c2cc(CCl)sc2c1=O
InChIInChI=1S/C9H9ClN2O2S/c1-2-12-8(13)7-6(11-9(12)14)3-5(4-10)15-7/h3H,2,4H2,1H3,(H,11,14)
InChIKeyNJOMSXNVTRFKQT-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.51
Rot. Bonds2

About 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170981691) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170981691
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCCn1c(=O)[nH]c2cc(CCl)sc2c1=O
InChIInChI=1S/C9H9ClN2O2S/c1-2-12-8(13)7-6(11-9(12)14)3-5(4-10)15-7/h3H,2,4H2,1H3,(H,11,14)
InChIKeyNJOMSXNVTRFKQT-UHFFFAOYSA-N
XLogP1.51
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-6-methyl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 143665036
2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile
CID 170773738
6-chloro-3-ethyl-1H-quinazoline-2,4-dione
CID 94075078
3-ethyl-5,6-dimethyl-1H-benzimidazol-2-one
CID 45077919
3-ethyl-6-[[4-[8-(methylamino)-1,7-naphthyridin-3-yl]piperazin-1-yl]methyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170981645
7-chloro-3-ethyl-1H-pyrido[4,3-d]pyrimidine-2,4-dione
CID 168900207
12-[(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)methyl]-N-methyl-6-oxo-1,7,12-triazatricyclo[8.4.0.02,7]tetradeca-2,4-diene-5-carboxamide
CID 170981398
3-ethyl-5,6-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 95915738
5-ethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 11230382
3-ethyl-1,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g]quinazoline-2,4-dione
CID 115587404
6-chloro-3-ethyl-1H-benzimidazol-2-one
CID 19437881
3-ethyl-6-nitro-1H-quinazoline-2,4-dione
CID 115587409

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170981691) is 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is CCn1c(=O)[nH]c2cc(CCl)sc2c1=O.
What is the InChIKey of 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NJOMSXNVTRFKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c1-2-12-8(13)7-6(11-9(12)14)3-5(4-10)15-7/h3H,2,4H2,1H3,(H,11,14).
What are the key properties of 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 244.70 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-ethyl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170981691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).