6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one

C25H21N3O2S2 — CID 146333535

IUPAC6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
SMILESCSc1ccc(CCCOc2ccc3nc(-c4cc5ccsc5cn4)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C25H21N3O2S2/c1-31-19-7-4-16(5-8-19)3-2-11-30-18-6-9-21-20(14-18)25(29)28-24(27-21)22-13-17-10-12-32-23(17)15-26-22/h4-10,12-15H,2-3,11H2,1H3,(H,27,28,29)
InChIKeyPWAPCSIIIINQLS-UHFFFAOYSA-N
MW459.60 g/mol
LogP5.93
Rot. Bonds7

About 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one

6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one (PubChem CID 146333535) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
PubChem CID146333535
Molecular FormulaC25H21N3O2S2
Molecular Weight459.60 g/mol
Exact Mass459.11
IUPAC Name6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
SMILESCSc1ccc(CCCOc2ccc3nc(-c4cc5ccsc5cn4)[nH]c(=O)c3c2)cc1
InChIInChI=1S/C25H21N3O2S2/c1-31-19-7-4-16(5-8-19)3-2-11-30-18-6-9-21-20(14-18)25(29)28-24(27-21)22-13-17-10-12-32-23(17)15-26-22/h4-10,12-15H,2-3,11H2,1H3,(H,27,28,29)
InChIKeyPWAPCSIIIINQLS-UHFFFAOYSA-N
XLogP5.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?
The IUPAC name of 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one (CID 146333535) is 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one.
What is the SMILES notation for 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?
The canonical SMILES for 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one is CSc1ccc(CCCOc2ccc3nc(-c4cc5ccsc5cn4)[nH]c(=O)c3c2)cc1.
What is the InChIKey of 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?
The InChIKey is PWAPCSIIIINQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c1-31-19-7-4-16(5-8-19)3-2-11-30-18-6-9-21-20(14-18)25(29)28-24(27-21)22-13-17-10-12-32-23(17)15-26-22/h4-10,12-15H,2-3,11H2,1H3,(H,27,28,29).
What are the key properties of 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?
6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one has a molecular weight of 459.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one is sourced from PubChem (CID 146333535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).