5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C25H22O3S2 — CID 18710400

IUPAC5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCc1ccc(-c2scc3c2OCCO3)c2c(C)ccc(-c3scc4c3OCCC4)c12
InChIInChI=1S/C25H22O3S2/c1-14-6-8-18(25-23-19(13-30-25)26-10-11-28-23)21-15(2)5-7-17(20(14)21)24-22-16(12-29-24)4-3-9-27-22/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyBQHXJLLERUIMEM-UHFFFAOYSA-N
MW434.58 g/mol
LogP7.01
Rot. Bonds2

About 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 18710400) has the molecular formula C25H22O3S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID18710400
Molecular FormulaC25H22O3S2
Molecular Weight434.58 g/mol
Exact Mass434.10
IUPAC Name5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESCc1ccc(-c2scc3c2OCCO3)c2c(C)ccc(-c3scc4c3OCCC4)c12
InChIInChI=1S/C25H22O3S2/c1-14-6-8-18(25-23-19(13-30-25)26-10-11-28-23)21-15(2)5-7-17(20(14)21)24-22-16(12-29-24)4-3-9-27-22/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyBQHXJLLERUIMEM-UHFFFAOYSA-N
XLogP7.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine with MolForge

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Related Compounds

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 159046507
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)spiro[benzimidazole-2,1'-cyclooctane]
CID 132566524
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]aniline
CID 59696867
5-[37-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15(38),16,18(37),32(36),33-hexaen-16-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 101083547
2,4,7-tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1H-benzimidazole
CID 102263991
5,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-d]pyridazine-1,4-dione
CID 101480670
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 102262732
2-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,3-thiazole
CID 116891920
6,8-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 171060555
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-[1,2,5]selenadiazolo[3,4-c]pyridine
CID 122384326
6,13-dimethyl-2-oxa-11-thia-6-azatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene
CID 170410849

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 18710400) is 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is Cc1ccc(-c2scc3c2OCCO3)c2c(C)ccc(-c3scc4c3OCCC4)c12.
What is the InChIKey of 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is BQHXJLLERUIMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3S2/c1-14-6-8-18(25-23-19(13-30-25)26-10-11-28-23)21-15(2)5-7-17(20(14)21)24-22-16(12-29-24)4-3-9-27-22/h5-8,12-13H,3-4,9-11H2,1-2H3.
What are the key properties of 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 434.58 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-4,8-dimethylnaphthalen-1-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 18710400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).