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'}

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

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Related Compounds

N-(4-ethoxyphenyl)-2-[3-(thiophen-2-ylcarbonyl)-1H-indol-1-yl]acetamide
CID 1292707
2-(benzo[b]thiophen-3-ylamino)-N-(4-phenoxyphenyl)nicotinamide
CID 44443817
5-Benzyl-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 27374113
N-(4-ethoxyphenyl)-2-(thiophen-3-yl)pyridine-3-carboxamide
CID 50830687
3-[(6-propan-2-yloxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 11497022
3-[(6-ethoxyquinolin-4-yl)methylamino]-N-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 11569353
1-[(2-Thiophen-3-ylphenyl)methyl]-6-[3-(trifluoromethyl)pyridin-2-yl]oxyquinazolin-4-one
CID 58439640
N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carboxamide
CID 58601675
8-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146308687
6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride
CID 146308853
6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 146308854
6-[3-(3-fluoro-4-pyridinyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146308977

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).