3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione

C17H22N2O4S — CID 167865165

IUPAC3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione
SMILESCCS(=O)(=O)C1(Cn2c(=O)[nH]c3ccc(C(C)C)cc3c2=O)CC1
InChIInChI=1S/C17H22N2O4S/c1-4-24(22,23)17(7-8-17)10-19-15(20)13-9-12(11(2)3)5-6-14(13)18-16(19)21/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,21)
InChIKeyMCBYVSWCXCNQOG-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.78
Rot. Bonds5

About 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione

3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione (PubChem CID 167865165) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione
PubChem CID167865165
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione
SMILESCCS(=O)(=O)C1(Cn2c(=O)[nH]c3ccc(C(C)C)cc3c2=O)CC1
InChIInChI=1S/C17H22N2O4S/c1-4-24(22,23)17(7-8-17)10-19-15(20)13-9-12(11(2)3)5-6-14(13)18-16(19)21/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,21)
InChIKeyMCBYVSWCXCNQOG-UHFFFAOYSA-N
XLogP1.78
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione (CID 167865165) is 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione is CCS(=O)(=O)C1(Cn2c(=O)[nH]c3ccc(C(C)C)cc3c2=O)CC1.
What is the InChIKey of 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione?
The InChIKey is MCBYVSWCXCNQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-4-24(22,23)17(7-8-17)10-19-15(20)13-9-12(11(2)3)5-6-14(13)18-16(19)21/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,18,21).
What are the key properties of 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione?
3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione has a molecular weight of 350.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylsulfonylcyclopropyl)methyl]-6-propan-2-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 167865165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).