7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C18H22N2O3S — CID 138696904

IUPAC7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CC3)ccc12
InChIInChI=1S/C18H22N2O3S/c21-18-15-4-3-13(23-10-12-1-2-12)9-16(15)19-17(20-18)11-24-14-5-7-22-8-6-14/h3-4,9,12,14H,1-2,5-8,10-11H2,(H,19,20,21)
InChIKeyMSODJWXZBMXHNW-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.12
Rot. Bonds6

About 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138696904) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138696904
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CC3)ccc12
InChIInChI=1S/C18H22N2O3S/c21-18-15-4-3-13(23-10-12-1-2-12)9-16(15)19-17(20-18)11-24-14-5-7-22-8-6-14/h3-4,9,12,14H,1-2,5-8,10-11H2,(H,19,20,21)
InChIKeyMSODJWXZBMXHNW-UHFFFAOYSA-N
XLogP3.12
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138696904) is 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OCC3CC3)ccc12.
What is the InChIKey of 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is MSODJWXZBMXHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c21-18-15-4-3-13(23-10-12-1-2-12)9-16(15)19-17(20-18)11-24-14-5-7-22-8-6-14/h3-4,9,12,14H,1-2,5-8,10-11H2,(H,19,20,21).
What are the key properties of 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 346.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138696904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).