(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

C14H15FN4O3S — CID 136857258

IUPAC(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C14H15FN4O3S/c1-3-16-13(22)18-11(20)7(2)23-14-17-10-5-4-8(15)6-9(10)12(21)19-14/h4-7H,3H2,1-2H3,(H,17,19,21)(H2,16,18,20,22)/t7-/m0/s1
InChIKeyHIOJTTUGLMQSEX-ZETCQYMHSA-N
MW338.36 g/mol
LogP1.39
Rot. Bonds4

About (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 136857258) has the molecular formula C14H15FN4O3S and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID136857258
Molecular FormulaC14H15FN4O3S
Molecular Weight338.36 g/mol
Exact Mass338.08
IUPAC Name(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCCNC(=O)NC(=O)[C@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1
InChIInChI=1S/C14H15FN4O3S/c1-3-16-13(22)18-11(20)7(2)23-14-17-10-5-4-8(15)6-9(10)12(21)19-14/h4-7H,3H2,1-2H3,(H,17,19,21)(H2,16,18,20,22)/t7-/m0/s1
InChIKeyHIOJTTUGLMQSEX-ZETCQYMHSA-N
XLogP1.39
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-methylpropanamide
CID 136718124
(2R)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 136905107
(2R)-N-cyclohexyl-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136827673
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
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
(2S)-N-(ethylcarbamoyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2639630
(2R)-N-(benzylcarbamoyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135901443
2-[(4Z)-4-benzylidene-1-(4-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 6214794
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4816538
(2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 41281946

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 136857258) is (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is CCNC(=O)NC(=O)[C@H](C)Sc1nc2ccc(F)cc2c(=O)[nH]1.
What is the InChIKey of (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is HIOJTTUGLMQSEX-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H15FN4O3S/c1-3-16-13(22)18-11(20)7(2)23-14-17-10-5-4-8(15)6-9(10)12(21)19-14/h4-7H,3H2,1-2H3,(H,17,19,21)(H2,16,18,20,22)/t7-/m0/s1.
What are the key properties of (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
(2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 338.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(ethylcarbamoyl)-2-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136857258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).