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

C19H13ClN2O3S — CID 135486528

IUPAC2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESCc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)[nH]3)c2cc1Cl
InChIInChI=1S/C19H13ClN2O3S/c1-10-6-16-13(8-14(10)20)11(7-17(23)25-16)9-26-19-21-15-5-3-2-4-12(15)18(24)22-19/h2-8H,9H2,1H3,(H,21,22,24)
InChIKeyKYMXOILAAPBFKE-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.28
Rot. Bonds3

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

2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135486528) has the molecular formula C19H13ClN2O3S and a molecular weight of 384.84 g/mol. Its IUPAC name is 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135486528
Molecular FormulaC19H13ClN2O3S
Molecular Weight384.84 g/mol
Exact Mass384.03
IUPAC Name2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESCc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)[nH]3)c2cc1Cl
InChIInChI=1S/C19H13ClN2O3S/c1-10-6-16-13(8-14(10)20)11(7-17(23)25-16)9-26-19-21-15-5-3-2-4-12(15)18(24)22-19/h2-8H,9H2,1H3,(H,21,22,24)
InChIKeyKYMXOILAAPBFKE-UHFFFAOYSA-N
XLogP4.28
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one (CID 135486528) is 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one is Cc1cc2oc(=O)cc(CSc3nc4ccccc4c(=O)[nH]3)c2cc1Cl.
What is the InChIKey of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is KYMXOILAAPBFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S/c1-10-6-16-13(8-14(10)20)11(7-17(23)25-16)9-26-19-21-15-5-3-2-4-12(15)18(24)22-19/h2-8H,9H2,1H3,(H,21,22,24).
What are the key properties of 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 384.84 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135486528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).