4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one

C22H19N3O2S — CID 3594501

IUPAC4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSC3=Nc4ccccc4C4CC=NN34)cc(=O)oc2c1C
InChIInChI=1S/C22H19N3O2S/c1-13-7-8-16-15(11-20(26)27-21(16)14(13)2)12-28-22-24-18-6-4-3-5-17(18)19-9-10-23-25(19)22/h3-8,10-11,19H,9,12H2,1-2H3
InChIKeyAWRLWWCCSPRWDZ-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.08
Rot. Bonds2

About 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one

4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one (PubChem CID 3594501) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one
PubChem CID3594501
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSC3=Nc4ccccc4C4CC=NN34)cc(=O)oc2c1C
InChIInChI=1S/C22H19N3O2S/c1-13-7-8-16-15(11-20(26)27-21(16)14(13)2)12-28-22-24-18-6-4-3-5-17(18)19-9-10-23-25(19)22/h3-8,10-11,19H,9,12H2,1-2H3
InChIKeyAWRLWWCCSPRWDZ-UHFFFAOYSA-N
XLogP5.08
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(4-iodo-2-methylphenyl)acetamide
CID 3995528
7,8-dimethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 4814022
4-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]benzonitrile
CID 56569593
4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 27714524
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7989077
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-naphthalen-1-ylacetamide
CID 3406241
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7398560
7,8-dimethyl-4-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one
CID 2612746
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 55424966
4-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4283685
3-butan-2-yl-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 4215353

Frequently Asked Questions

What is the IUPAC name of 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one?
The IUPAC name of 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one (CID 3594501) is 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one is Cc1ccc2c(CSC3=Nc4ccccc4C4CC=NN34)cc(=O)oc2c1C.
What is the InChIKey of 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one?
The InChIKey is AWRLWWCCSPRWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13-7-8-16-15(11-20(26)27-21(16)14(13)2)12-28-22-24-18-6-4-3-5-17(18)19-9-10-23-25(19)22/h3-8,10-11,19H,9,12H2,1-2H3.
What are the key properties of 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one?
4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one has a molecular weight of 389.48 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanylmethyl)-7,8-dimethylchromen-2-one is sourced from PubChem (CID 3594501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).