2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C21H23N3O2S — CID 42970537

IUPAC2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCCCc1ccc(-n2c(SC(C)C(N)=O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-3-4-7-15-10-12-16(13-11-15)24-20(26)17-8-5-6-9-18(17)23-21(24)27-14(2)19(22)25/h5-6,8-14H,3-4,7H2,1-2H3,(H2,22,25)
InChIKeyUXJKBDLRFXTXJP-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.69
Rot. Bonds7

About 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 42970537) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID42970537
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCCCCc1ccc(-n2c(SC(C)C(N)=O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-3-4-7-15-10-12-16(13-11-15)24-20(26)17-8-5-6-9-18(17)23-21(24)27-14(2)19(22)25/h5-6,8-14H,3-4,7H2,1-2H3,(H2,22,25)
InChIKeyUXJKBDLRFXTXJP-UHFFFAOYSA-N
XLogP3.69
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975
(2S)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419965
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4815301
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
3-(4-butylphenyl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 24577505
N-(4-bromophenyl)-2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2556877
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 42970537) is 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CCCCc1ccc(-n2c(SC(C)C(N)=O)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is UXJKBDLRFXTXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-4-7-15-10-12-16(13-11-15)24-20(26)17-8-5-6-9-18(17)23-21(24)27-14(2)19(22)25/h5-6,8-14H,3-4,7H2,1-2H3,(H2,22,25).
What are the key properties of 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 381.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 42970537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).