5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione

C19H14N4O3S2 — CID 24879483

IUPAC5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(-c3n[nH]c(=S)o3)c(C)c12
InChIInChI=1S/C19H14N4O3S2/c1-9-15-10(2)20-14(6-4-11-3-5-12-13(7-11)25-8-24-12)21-18(15)28-16(9)17-22-23-19(27)26-17/h3-7H,8H2,1-2H3,(H,23,27)/b6-4+
InChIKeyCBQYGPFLIDMDNO-GQCTYLIASA-N
MW410.48 g/mol
LogP4.92
Rot. Bonds3

About 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione

5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 24879483) has the molecular formula C19H14N4O3S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID24879483
Molecular FormulaC19H14N4O3S2
Molecular Weight410.48 g/mol
Exact Mass410.05
IUPAC Name5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(-c3n[nH]c(=S)o3)c(C)c12
InChIInChI=1S/C19H14N4O3S2/c1-9-15-10(2)20-14(6-4-11-3-5-12-13(7-11)25-8-24-12)21-18(15)28-16(9)17-22-23-19(27)26-17/h3-7H,8H2,1-2H3,(H,23,27)/b6-4+
InChIKeyCBQYGPFLIDMDNO-GQCTYLIASA-N
XLogP4.92
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione with MolForge

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Related Compounds

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24879482
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-[(E)-benzylideneamino]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24879413
5-(7-chlorothieno[2,3-f][1,3]benzodioxol-6-yl)-3H-1,3,4-oxadiazole-2-thione
CID 10852631
4-amino-6-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3597387
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6148859
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CID 5374493
3-(1,3-benzodioxol-5-yl)-N-(5-methylthiophen-2-yl)sulfonylprop-2-enamide
CID 71894435
(3S)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 76963433
(E,3R)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
CID 38988294
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione (CID 24879483) is 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1nc(/C=C/c2ccc3c(c2)OCO3)nc2sc(-c3n[nH]c(=S)o3)c(C)c12.
What is the InChIKey of 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CBQYGPFLIDMDNO-GQCTYLIASA-N. The full InChI is InChI=1S/C19H14N4O3S2/c1-9-15-10(2)20-14(6-4-11-3-5-12-13(7-11)25-8-24-12)21-18(15)28-16(9)17-22-23-19(27)26-17/h3-7H,8H2,1-2H3,(H,23,27)/b6-4+.
What are the key properties of 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 410.48 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 24879483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).