2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide

C21H21F2N3O2S — CID 46618069

IUPAC2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
SMILESCCCCn1c(SC(C)C(=O)Nc2cc(F)ccc2F)nc2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O2S/c1-3-4-11-26-20(28)15-7-5-6-8-17(15)25-21(26)29-13(2)19(27)24-18-12-14(22)9-10-16(18)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)
InChIKeyKUMNLYDKFRVOSR-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.59
Rot. Bonds7

About 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide (PubChem CID 46618069) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
PubChem CID46618069
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
SMILESCCCCn1c(SC(C)C(=O)Nc2cc(F)ccc2F)nc2ccccc2c1=O
InChIInChI=1S/C21H21F2N3O2S/c1-3-4-11-26-20(28)15-7-5-6-8-17(15)25-21(26)29-13(2)19(27)24-18-12-14(22)9-10-16(18)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27)
InChIKeyKUMNLYDKFRVOSR-UHFFFAOYSA-N
XLogP4.59
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 8727062
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46618063
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 9329578
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methoxyphenyl)propanamide
CID 9329570
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42989782
N-(2-chloro-4-fluorophenyl)-2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16510347
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
N-(3,4-difluorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55423942
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46619223
(2R)-N-[(4-fluorophenyl)methyl]-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8577379

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide?
The IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide (CID 46618069) is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide.
What is the SMILES notation for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide?
The canonical SMILES for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide is CCCCn1c(SC(C)C(=O)Nc2cc(F)ccc2F)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide?
The InChIKey is KUMNLYDKFRVOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-3-4-11-26-20(28)15-7-5-6-8-17(15)25-21(26)29-13(2)19(27)24-18-12-14(22)9-10-16(18)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide?
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide has a molecular weight of 417.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 46618069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).