3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

C24H24N2O3S — CID 4215353

IUPAC3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCCC(C)n1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nc2ccccc2c1=O
InChIInChI=1S/C24H24N2O3S/c1-5-15(3)26-23(28)19-8-6-7-9-20(19)25-24(26)30-13-17-12-21(27)29-22-16(4)14(2)10-11-18(17)22/h6-12,15H,5,13H2,1-4H3
InChIKeySZDQGUMFVVKDLI-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.38
Rot. Bonds5

About 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 4215353) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID4215353
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCCC(C)n1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nc2ccccc2c1=O
InChIInChI=1S/C24H24N2O3S/c1-5-15(3)26-23(28)19-8-6-7-9-20(19)25-24(26)30-13-17-12-21(27)29-22-16(4)14(2)10-11-18(17)22/h6-12,15H,5,13H2,1-4H3
InChIKeySZDQGUMFVVKDLI-UHFFFAOYSA-N
XLogP5.38
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3620625
4-[[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3384363
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
3-butan-2-yl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42941116
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
CID 7428168
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
4-[[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3582307
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
1-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432599

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (CID 4215353) is 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is CCC(C)n1c(SCc2cc(=O)oc3c(C)c(C)ccc23)nc2ccccc2c1=O.
What is the InChIKey of 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is SZDQGUMFVVKDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-5-15(3)26-23(28)19-8-6-7-9-20(19)25-24(26)30-13-17-12-21(27)29-22-16(4)14(2)10-11-18(17)22/h6-12,15H,5,13H2,1-4H3.
What are the key properties of 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 420.53 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 4215353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).