6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one

C17H18N2O4S — CID 171386238

IUPAC6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
SMILESCOc1cc2c(=O)n(Cc3ccc(C)s3)cnc2c(OC)c1OC
InChIInChI=1S/C17H18N2O4S/c1-10-5-6-11(24-10)8-19-9-18-14-12(17(19)20)7-13(21-2)15(22-3)16(14)23-4/h5-7,9H,8H2,1-4H3
InChIKeyFDOVHACKLWXRKE-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.84
Rot. Bonds5

About 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one

6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one (PubChem CID 171386238) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
PubChem CID171386238
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
SMILESCOc1cc2c(=O)n(Cc3ccc(C)s3)cnc2c(OC)c1OC
InChIInChI=1S/C17H18N2O4S/c1-10-5-6-11(24-10)8-19-9-18-14-12(17(19)20)7-13(21-2)15(22-3)16(14)23-4/h5-7,9H,8H2,1-4H3
InChIKeyFDOVHACKLWXRKE-UHFFFAOYSA-N
XLogP2.84
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171913094
3-(cyclohexen-1-ylmethyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171916483
6,7,8-trimethoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]quinazolin-4-one
CID 171915041
3-(4-aminobutyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171910792
3-[2-(4-hydroxyphenyl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171913415
6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one
CID 171389522
6,7,8-trimethoxy-3-(2-pyridin-3-ylethyl)quinazolin-4-one
CID 171916232
3-[3-(1H-imidazol-2-yl)propyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171912180
6,7,8-trimethoxy-3-[(4-methoxypiperidin-4-yl)methyl]quinazolin-4-one
CID 171909580
3-(3-imidazol-1-ylpropyl)-6,7,8-trimethoxyquinazolin-4-one
CID 171388321
3-[2-(benzotriazol-1-yl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171385492
3-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171914740

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one?
The IUPAC name of 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one (CID 171386238) is 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one is COc1cc2c(=O)n(Cc3ccc(C)s3)cnc2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one?
The InChIKey is FDOVHACKLWXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-5-6-11(24-10)8-19-9-18-14-12(17(19)20)7-13(21-2)15(22-3)16(14)23-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one?
6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one has a molecular weight of 346.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 171386238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).