6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one

C16H17ClN2O3S — CID 7691774

IUPAC6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SC[C@@H]2CCOCO2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C16H17ClN2O3S/c1-2-6-19-15(20)13-8-11(17)3-4-14(13)18-16(19)23-9-12-5-7-21-10-22-12/h2-4,8,12H,1,5-7,9-10H2/t12-/m0/s1
InChIKeyMNFQPVLXFIUKOU-LBPRGKRZSA-N
MW352.84 g/mol
LogP3.09
Rot. Bonds5

About 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one

6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 7691774) has the molecular formula C16H17ClN2O3S and a molecular weight of 352.84 g/mol. Its IUPAC name is 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID7691774
Molecular FormulaC16H17ClN2O3S
Molecular Weight352.84 g/mol
Exact Mass352.06
IUPAC Name6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SC[C@@H]2CCOCO2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C16H17ClN2O3S/c1-2-6-19-15(20)13-8-11(17)3-4-14(13)18-16(19)23-9-12-5-7-21-10-22-12/h2-4,8,12H,1,5-7,9-10H2/t12-/m0/s1
InChIKeyMNFQPVLXFIUKOU-LBPRGKRZSA-N
XLogP3.09
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.84
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7739405
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclooctylacetamide
CID 2487939
3-(4-chlorophenyl)-2-[[(4R)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 9322861
6-chloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2488009
(2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-cyclopropylpropanamide
CID 7691782
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7885921
6-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 7358885
3-cyclopropyl-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]quinazolin-4-one
CID 8980892
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 41188761
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 7691774) is 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SC[C@@H]2CCOCO2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is MNFQPVLXFIUKOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClN2O3S/c1-2-6-19-15(20)13-8-11(17)3-4-14(13)18-16(19)23-9-12-5-7-21-10-22-12/h2-4,8,12H,1,5-7,9-10H2/t12-/m0/s1.
What are the key properties of 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 352.84 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(4S)-1,3-dioxan-4-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 7691774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).