ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate

C13H13ClN2O2S — CID 117275160

IUPACethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
SMILESCCOC(=O)C1CCCc2c1sc1ncnc(Cl)c21
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-13(17)8-5-3-4-7-9-11(14)15-6-16-12(9)19-10(7)8/h6,8H,2-5H2,1H3
InChIKeyQIDPMCGVKBZHLZ-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.33
Rot. Bonds2

About ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate

ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate (PubChem CID 117275160) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
PubChem CID117275160
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Nameethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
SMILESCCOC(=O)C1CCCc2c1sc1ncnc(Cl)c21
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-13(17)8-5-3-4-7-9-11(14)15-6-16-12(9)19-10(7)8/h6,8H,2-5H2,1H3
InChIKeyQIDPMCGVKBZHLZ-UHFFFAOYSA-N
XLogP3.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]acetate
CID 123876360
ethyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylate
CID 82338173
ethyl 4-chloro-5-hydroxythieno[2,3-d]pyrimidine-6-carboxylate
CID 86604626
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)-ethoxymethanol
CID 163440877
ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159366145
methyl 2-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate
CID 117275155
2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl)amino]-N,N-dimethylacetamide
CID 123561616
ethyl 4-chlorothieno[2,3-d]pyrimidine-5-carboxylate
CID 56687059
1-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl)propan-2-one
CID 158138148
ethyl 2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
CID 146278898
ethyl 2-(6-methyl-3-pyridinyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 104822757

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate (CID 117275160) is ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate is CCOC(=O)C1CCCc2c1sc1ncnc(Cl)c21.
What is the InChIKey of ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate?
The InChIKey is QIDPMCGVKBZHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-18-13(17)8-5-3-4-7-9-11(14)15-6-16-12(9)19-10(7)8/h6,8H,2-5H2,1H3.
What are the key properties of ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate?
ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-8-carboxylate is sourced from PubChem (CID 117275160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).