4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine

C14H11ClN2O2S — CID 83192432

IUPAC4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESClc1nc(C2COc3ccccc3O2)nc2c1CSC2
InChIInChI=1S/C14H11ClN2O2S/c15-13-8-6-20-7-9(8)16-14(17-13)12-5-18-10-3-1-2-4-11(10)19-12/h1-4,12H,5-7H2
InChIKeySPGSJLJTDUFAFA-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.39
Rot. Bonds1

About 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine (PubChem CID 83192432) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
PubChem CID83192432
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine
SMILESClc1nc(C2COc3ccccc3O2)nc2c1CSC2
InChIInChI=1S/C14H11ClN2O2S/c15-13-8-6-20-7-9(8)16-14(17-13)12-5-18-10-3-1-2-4-11(10)19-12/h1-4,12H,5-7H2
InChIKeySPGSJLJTDUFAFA-UHFFFAOYSA-N
XLogP3.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine with MolForge

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Related Compounds

4-Chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-fluoro-6-methylpyrimidine
CID 66000432
4-Chloro-2-(2,3-dihydro-1,4-benzoxathiin-2-yl)-5-fluoro-6-methylpyrimidine
CID 113854930
4-Chloro-2-[(2-methoxyphenoxy)methyl]-6-methylpyrimidine
CID 15561345
4-chloro-2-(phenoxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 62716700
4-Chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-methylpyrimidine
CID 65350568
4-Chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propylpyrimidine
CID 65350620
4-Tert-butyl-6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)pyrimidine
CID 65350622
4-Chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-ethylpyrimidine
CID 65350673
4-Chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propan-2-ylpyrimidine
CID 65350725
4-Chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,6-dimethylpyrimidine
CID 65350780
4-Chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-6-methylpyrimidine
CID 65350782
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 65350836

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine (CID 83192432) is 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine is Clc1nc(C2COc3ccccc3O2)nc2c1CSC2.
What is the InChIKey of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
The InChIKey is SPGSJLJTDUFAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c15-13-8-6-20-7-9(8)16-14(17-13)12-5-18-10-3-1-2-4-11(10)19-12/h1-4,12H,5-7H2.
What are the key properties of 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine?
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine has a molecular weight of 306.77 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidine is sourced from PubChem (CID 83192432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).