3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one

C16H18N2O3S — CID 8980892

IUPAC3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SC[C@@H]2CCOCO2)n1C1CC1
InChIInChI=1S/C16H18N2O3S/c19-15-13-3-1-2-4-14(13)17-16(18(15)11-5-6-11)22-9-12-7-8-20-10-21-12/h1-4,11-12H,5-10H2/t12-/m0/s1
InChIKeyIQWJGGKLVZANSQ-LBPRGKRZSA-N
MW318.40 g/mol
LogP2.59
Rot. Bonds4

About 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one

3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 8980892) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
PubChem CID8980892
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SC[C@@H]2CCOCO2)n1C1CC1
InChIInChI=1S/C16H18N2O3S/c19-15-13-3-1-2-4-14(13)17-16(18(15)11-5-6-11)22-9-12-7-8-20-10-21-12/h1-4,11-12H,5-10H2/t12-/m0/s1
InChIKeyIQWJGGKLVZANSQ-LBPRGKRZSA-N
XLogP2.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 9322861
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 97317007
7-chloro-3-cyclopentyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 40952418
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
3-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 18203552
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7691774
3-[(2-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054679
7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 9381572
3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162671537

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one (CID 8980892) is 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SC[C@@H]2CCOCO2)n1C1CC1.
What is the InChIKey of 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is IQWJGGKLVZANSQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-15-13-3-1-2-4-14(13)17-16(18(15)11-5-6-11)22-9-12-7-8-20-10-21-12/h1-4,11-12H,5-10H2/t12-/m0/s1.
What are the key properties of 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one?
3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 318.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 8980892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).