methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate

C15H15ClN2O3S — CID 7691801

IUPACmethyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
SMILESC=CCn1c(S[C@@H](C)C(=O)OC)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H15ClN2O3S/c1-4-7-18-13(19)11-8-10(16)5-6-12(11)17-15(18)22-9(2)14(20)21-3/h4-6,8-9H,1,7H2,2-3H3/t9-/m0/s1
InChIKeyRMOIHFFICIDHQM-VIFPVBQESA-N
MW338.82 g/mol
LogP2.89
Rot. Bonds5

About methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate

methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate (PubChem CID 7691801) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
PubChem CID7691801
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Namemethyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
SMILESC=CCn1c(S[C@@H](C)C(=O)OC)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H15ClN2O3S/c1-4-7-18-13(19)11-8-10(16)5-6-12(11)17-15(18)22-9(2)14(20)21-3/h4-6,8-9H,1,7H2,2-3H3/t9-/m0/s1
InChIKeyRMOIHFFICIDHQM-VIFPVBQESA-N
XLogP2.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-methyl-N-phenylpropanamide
CID 4819988
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800
(2R)-N-carbamoyl-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7691781
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2563082
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
CID 2487836
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4819433
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
methyl 5-[2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16504773
methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
(2R)-N-(5-chloro-2-pyridinyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 9407482

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate (CID 7691801) is methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate is C=CCn1c(S[C@@H](C)C(=O)OC)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate?
The InChIKey is RMOIHFFICIDHQM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c1-4-7-18-13(19)11-8-10(16)5-6-12(11)17-15(18)22-9(2)14(20)21-3/h4-6,8-9H,1,7H2,2-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate?
methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate has a molecular weight of 338.82 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 7691801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).