(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide

C14H14FN3O2S — CID 136905107

IUPAC(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C14H14FN3O2S/c1-3-6-16-12(19)8(2)21-14-17-11-5-4-9(15)7-10(11)13(20)18-14/h3-5,7-8H,1,6H2,2H3,(H,16,19)(H,17,18,20)/t8-/m1/s1
InChIKeyWMXWRDBUKPWEDT-MRVPVSSYSA-N
MW307.35 g/mol
LogP1.85
Rot. Bonds5

About (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide

(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 136905107) has the molecular formula C14H14FN3O2S and a molecular weight of 307.35 g/mol. Its IUPAC name is (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
PubChem CID136905107
Molecular FormulaC14H14FN3O2S
Molecular Weight307.35 g/mol
Exact Mass307.08
IUPAC Name(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C14H14FN3O2S/c1-3-6-16-12(19)8(2)21-14-17-11-5-4-9(15)7-10(11)13(20)18-14/h3-5,7-8H,1,6H2,2H3,(H,16,19)(H,17,18,20)/t8-/m1/s1
InChIKeyWMXWRDBUKPWEDT-MRVPVSSYSA-N
XLogP1.85
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide
CID 136718124
(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136857258
(2R)-N-cyclohexyl-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136827673
6-fluoro-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3H-quinazolin-4-one
CID 136905386
(2R)-2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-propylpropanamide
CID 136706835
2-[1-(4-fluorophenyl)ethylsulfanyl]-N-prop-2-enylpropanamide
CID 75402794
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
N-(4,4-difluorocyclohexyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 162538672
(2S)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8851994
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121
6-fluoro-2-(2-methylpropyl)-3H-quinazolin-4-one
CID 137190135
N-(3,5-dichlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686094

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide (CID 136905107) is (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1.
What is the InChIKey of (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is WMXWRDBUKPWEDT-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14FN3O2S/c1-3-6-16-12(19)8(2)21-14-17-11-5-4-9(15)7-10(11)13(20)18-14/h3-5,7-8H,1,6H2,2H3,(H,16,19)(H,17,18,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide?
(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 307.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 136905107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).