(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile

C14H12ClN3OS — CID 2487836

IUPAC(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(S[C@H](C)C#N)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C14H12ClN3OS/c1-3-6-18-13(19)11-7-10(15)4-5-12(11)17-14(18)20-9(2)8-16/h3-5,7,9H,1,6H2,2H3/t9-/m1/s1
InChIKeyXVXKSAWSTMNHRD-SECBINFHSA-N
MW305.79 g/mol
LogP3.24
Rot. Bonds4

About (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile

(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile (PubChem CID 2487836) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
PubChem CID2487836
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(S[C@H](C)C#N)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C14H12ClN3OS/c1-3-6-18-13(19)11-7-10(15)4-5-12(11)17-14(18)20-9(2)8-16/h3-5,7,9H,1,6H2,2H3/t9-/m1/s1
InChIKeyXVXKSAWSTMNHRD-SECBINFHSA-N
XLogP3.24
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanoate
CID 7691801
6-chloro-2-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2487800
(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-(2-cyanoethyl)-N-phenylpropanamide
CID 4819433
(2R)-N-carbamoyl-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-3-methylbutanamide
CID 7691781
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 4819988
(2R)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanenitrile
CID 2488390
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-6-chloro-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7358930
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-cyanoethyl)acetamide
CID 7691747
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 2487705
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2563082
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84603803

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile?
The IUPAC name of (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile (CID 2487836) is (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile?
The canonical SMILES for (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile is C=CCn1c(S[C@H](C)C#N)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile?
The InChIKey is XVXKSAWSTMNHRD-SECBINFHSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-3-6-18-13(19)11-7-10(15)4-5-12(11)17-14(18)20-9(2)8-16/h3-5,7,9H,1,6H2,2H3/t9-/m1/s1.
What are the key properties of (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile?
(2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile has a molecular weight of 305.79 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 2487836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).