2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one

C22H19ClN2O4S — CID 31197062

IUPAC2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)n3CCCO)c2cc1Cl
InChIInChI=1S/C22H19ClN2O4S/c1-13-9-19-16(11-17(13)23)14(10-20(27)29-19)12-30-22-24-18-6-3-2-5-15(18)21(28)25(22)7-4-8-26/h2-3,5-6,9-11,26H,4,7-8,12H2,1H3
InChIKeyLLPZRFZHDXFWGO-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.14
Rot. Bonds6

About 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one

2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 31197062) has the molecular formula C22H19ClN2O4S and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID31197062
Molecular FormulaC22H19ClN2O4S
Molecular Weight442.92 g/mol
Exact Mass442.08
IUPAC Name2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)n3CCCO)c2cc1Cl
InChIInChI=1S/C22H19ClN2O4S/c1-13-9-19-16(11-17(13)23)14(10-20(27)29-19)12-30-22-24-18-6-3-2-5-15(18)21(28)25(22)7-4-8-26/h2-3,5-6,9-11,26H,4,7-8,12H2,1H3
InChIKeyLLPZRFZHDXFWGO-UHFFFAOYSA-N
XLogP4.14
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
7-chloro-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 42015461
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
3-(3-methoxypropyl)-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 41059341
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528
6-[4-oxo-2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methylsulfanyl]quinazolin-3-yl]hexanamide
CID 55427576
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
3-(3-hydroxypropyl)-2-[(5-methyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 111462825
6-chloro-7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 7558337
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517448

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one (CID 31197062) is 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one is Cc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)n3CCCO)c2cc1Cl.
What is the InChIKey of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is LLPZRFZHDXFWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4S/c1-13-9-19-16(11-17(13)23)14(10-20(27)29-19)12-30-22-24-18-6-3-2-5-15(18)21(28)25(22)7-4-8-26/h2-3,5-6,9-11,26H,4,7-8,12H2,1H3.
What are the key properties of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 442.92 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 31197062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).