(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C21H23N3O2S — CID 2580849

IUPAC(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC[C@@H](C)c1ccc(-n2c(S[C@@H](C)C(N)=O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-13(2)15-9-11-16(12-10-15)24-20(26)17-7-5-6-8-18(17)23-21(24)27-14(3)19(22)25/h5-14H,4H2,1-3H3,(H2,22,25)/t13-,14+/m1/s1
InChIKeySGRLACCKVFYXIV-KGLIPLIRSA-N
MW381.50 g/mol
LogP3.87
Rot. Bonds6

About (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2580849) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2580849
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC[C@@H](C)c1ccc(-n2c(S[C@@H](C)C(N)=O)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-13(2)15-9-11-16(12-10-15)24-20(26)17-7-5-6-8-18(17)23-21(24)27-14(3)19(22)25/h5-14H,4H2,1-3H3,(H2,22,25)/t13-,14+/m1/s1
InChIKeySGRLACCKVFYXIV-KGLIPLIRSA-N
XLogP3.87
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide with MolForge

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Related Compounds

(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2669698
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 4590966
2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42970537
(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
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 5213988
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 7390011
2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 7907724
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2580849) is (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC[C@@H](C)c1ccc(-n2c(S[C@@H](C)C(N)=O)nc3ccccc3c2=O)cc1.
What is the InChIKey of (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is SGRLACCKVFYXIV-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-13(2)15-9-11-16(12-10-15)24-20(26)17-7-5-6-8-18(17)23-21(24)27-14(3)19(22)25/h5-14H,4H2,1-3H3,(H2,22,25)/t13-,14+/m1/s1.
What are the key properties of (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 381.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2580849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).