2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

C25H26N2O4S — CID 16510488

IUPAC2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCOC(C)C)cc(=O)oc2c1
InChIInChI=1S/C25H26N2O4S/c1-16(2)30-12-6-11-27-24(29)20-7-4-5-8-21(20)26-25(27)32-15-18-14-23(28)31-22-13-17(3)9-10-19(18)22/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3
InChIKeyNAEVCUQCVWEHAM-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.92
Rot. Bonds8

About 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 16510488) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
PubChem CID16510488
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
SMILESCc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCOC(C)C)cc(=O)oc2c1
InChIInChI=1S/C25H26N2O4S/c1-16(2)30-12-6-11-27-24(29)20-7-4-5-8-21(20)26-25(27)32-15-18-14-23(28)31-22-13-17(3)9-10-19(18)22/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3
InChIKeyNAEVCUQCVWEHAM-UHFFFAOYSA-N
XLogP4.92
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.92
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'}

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Related Compounds

3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568
3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 41059341
2-[(4-chlorophenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365582
3-(3-propan-2-yloxypropyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 55458941
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
7-chloro-3-(3-methoxypropyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 42015452
3-[[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 42157039
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 30110365
7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
CID 7210001
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 16510488) is 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is Cc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCOC(C)C)cc(=O)oc2c1.
What is the InChIKey of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
The InChIKey is NAEVCUQCVWEHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16(2)30-12-6-11-27-24(29)20-7-4-5-8-21(20)26-25(27)32-15-18-14-23(28)31-22-13-17(3)9-10-19(18)22/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3.
What are the key properties of 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 450.56 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 16510488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).