7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one

C20H16N2O2S — CID 7210001

IUPAC7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc2c(CSc3nc(C)nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C20H16N2O2S/c1-12-7-8-15-14(10-19(23)24-18(15)9-12)11-25-20-16-5-3-4-6-17(16)21-13(2)22-20/h3-10H,11H2,1-2H3
InChIKeyCBHQHCNQVAYIJV-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.65
Rot. Bonds3

About 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one

7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one (PubChem CID 7210001) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
PubChem CID7210001
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc2c(CSc3nc(C)nc4ccccc34)cc(=O)oc2c1
InChIInChI=1S/C20H16N2O2S/c1-12-7-8-15-14(10-19(23)24-18(15)9-12)11-25-20-16-5-3-4-6-17(16)21-13(2)22-20/h3-10H,11H2,1-2H3
InChIKeyCBHQHCNQVAYIJV-UHFFFAOYSA-N
XLogP4.65
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
4-[(5-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 52888099
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
2-methyl-4-[(3-methylphenyl)methylsulfanyl]quinazoline
CID 112774837
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2628634
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one
CID 7613994
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one (CID 7210001) is 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one is Cc1ccc2c(CSc3nc(C)nc4ccccc34)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is CBHQHCNQVAYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-12-7-8-15-14(10-19(23)24-18(15)9-12)11-25-20-16-5-3-4-6-17(16)21-13(2)22-20/h3-10H,11H2,1-2H3.
What are the key properties of 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one?
7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 348.43 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7210001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).