4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine

C20H14N2O2S2 — CID 1187074

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(Sc4ccc5c(c4)OCCO5)c23)cc1
InChIInChI=1S/C20H14N2O2S2/c1-2-4-13(5-3-1)15-11-25-19-18(15)20(22-12-21-19)26-14-6-7-16-17(10-14)24-9-8-23-16/h1-7,10-12H,8-9H2
InChIKeyPXOMFMUHDVSNER-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.28
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 1187074) has the molecular formula C20H14N2O2S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID1187074
Molecular FormulaC20H14N2O2S2
Molecular Weight378.48 g/mol
Exact Mass378.05
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(Sc4ccc5c(c4)OCCO5)c23)cc1
InChIInChI=1S/C20H14N2O2S2/c1-2-4-13(5-3-1)15-11-25-19-18(15)20(22-12-21-19)26-14-6-7-16-17(10-14)24-9-8-23-16/h1-7,10-12H,8-9H2
InChIKeyPXOMFMUHDVSNER-UHFFFAOYSA-N
XLogP5.28
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

T5282004
CID 2468821
5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-4-piperidin-1-yl-thieno[2,3-d]pyrimidine
CID 2958647
AG-F-87638
CID 5253159
4-Chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)thieno[2,3-d]pyrimidine
CID 3913718
4-(4-Tert-butylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyrimidine
CID 16749544
4-Chloro-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidine
CID 947433
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-fluoro-phenyl)-thieno[2,3-d]pyrimidin-4-ylsulfanyl]-ethanone
CID 1172322
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]thio}ethanone
CID 1300201
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 2100274
4-(2-Phenoxyethoxy)thieno[2,3-d]pyrimidine
CID 2117015
5-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-amine
CID 2949992
5-(2,3-Dihydro-1,4-benzodioxin-2-yl)-4-(4-propyl-1-piperazinyl)thieno[2,3-d]pyrimidine
CID 2951408

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine (CID 1187074) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine is c1ccc(-c2csc3ncnc(Sc4ccc5c(c4)OCCO5)c23)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is PXOMFMUHDVSNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S2/c1-2-4-13(5-3-1)15-11-25-19-18(15)20(22-12-21-19)26-14-6-7-16-17(10-14)24-9-8-23-16/h1-7,10-12H,8-9H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 378.48 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 1187074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).