4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine

C13H7ClN2O3S — CID 103319966

IUPAC4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine
SMILESClc1nc(Oc2ccc3c(c2)OCO3)c2ccsc2n1
InChIInChI=1S/C13H7ClN2O3S/c14-13-15-11(8-3-4-20-12(8)16-13)19-7-1-2-9-10(5-7)18-6-17-9/h1-5H,6H2
InChIKeyWKLBQICSLQUNNR-UHFFFAOYSA-N
MW306.73 g/mol
LogP3.87
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine

4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine (PubChem CID 103319966) has the molecular formula C13H7ClN2O3S and a molecular weight of 306.73 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine
PubChem CID103319966
Molecular FormulaC13H7ClN2O3S
Molecular Weight306.73 g/mol
Exact Mass305.99
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine
SMILESClc1nc(Oc2ccc3c(c2)OCO3)c2ccsc2n1
InChIInChI=1S/C13H7ClN2O3S/c14-13-15-11(8-3-4-20-12(8)16-13)19-7-1-2-9-10(5-7)18-6-17-9/h1-5H,6H2
InChIKeyWKLBQICSLQUNNR-UHFFFAOYSA-N
XLogP3.87
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-3,5,6-trichloropyridine
CID 113222181
1-(1,3-benzodioxol-5-yloxy)-4-thiophen-2-ylphthalazine
CID 705874
2-chloro-4-(2,5-dibromo-4-methoxyphenoxy)thieno[2,3-d]pyrimidine
CID 103320173
2-chloro-4-(2,6-dimethoxyphenoxy)thieno[2,3-d]pyrimidine
CID 103319866
4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine
CID 47151279
4-(2-bromo-4-methylphenoxy)-2-chlorothieno[2,3-d]pyrimidine
CID 103319776
2-chloro-4-ethoxythieno[2,3-d]pyrimidine
CID 103319715
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine
CID 95506943
2-(1,3-benzodioxol-5-yloxy)-6-fluoro-3,5-bis(trifluoromethyl)pyridine
CID 18629083
1-(1,3-benzodioxol-5-yloxy)-3-pyridin-4-ylisoquinoline
CID 58658890
6-(1,3-benzodioxol-5-yloxy)-5-methylpyridin-3-amine
CID 62476577
2-(1,3-benzodioxol-5-yloxy)-5-bromopyrimidine
CID 63868415

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine (CID 103319966) is 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine is Clc1nc(Oc2ccc3c(c2)OCO3)c2ccsc2n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine?
The InChIKey is WKLBQICSLQUNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O3S/c14-13-15-11(8-3-4-20-12(8)16-13)19-7-1-2-9-10(5-7)18-6-17-9/h1-5H,6H2.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine?
4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine has a molecular weight of 306.73 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine is sourced from PubChem (CID 103319966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).