3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one

C25H24N2O4S — CID 41059341

IUPAC3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc2c1=O
InChIInChI=1S/C25H24N2O4S/c1-30-11-5-10-27-24(29)19-8-2-3-9-21(19)26-25(27)32-15-18-14-23(28)31-22-13-17-7-4-6-16(17)12-20(18)22/h2-3,8-9,12-14H,4-7,10-11,15H2,1H3
InChIKeyGTNYFNXUFGEKLA-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.32
Rot. Bonds7

About 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one

3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 41059341) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID41059341
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCOCCCn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc2c1=O
InChIInChI=1S/C25H24N2O4S/c1-30-11-5-10-27-24(29)19-8-2-3-9-21(19)26-25(27)32-15-18-14-23(28)31-22-13-17-7-4-6-16(17)12-20(18)22/h2-3,8-9,12-14H,4-7,10-11,15H2,1H3
InChIKeyGTNYFNXUFGEKLA-UHFFFAOYSA-N
XLogP4.32
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide
CID 55427576
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 42015461
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41059438
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2633264
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
3-(3-methoxypropyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833214
4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7524796
4-[(4-methoxyphenyl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 29317962

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one (CID 41059341) is 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one is COCCCn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is GTNYFNXUFGEKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-30-11-5-10-27-24(29)19-8-2-3-9-21(19)26-25(27)32-15-18-14-23(28)31-22-13-17-7-4-6-16(17)12-20(18)22/h2-3,8-9,12-14H,4-7,10-11,15H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one?
3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 448.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 41059341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).