(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide

C22H25N3O2S — CID 7856781

IUPAC(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O2S/c1-4-5-15-25-21(27)18-13-9-10-14-19(18)23-22(25)28-16(2)20(26)24(3)17-11-7-6-8-12-17/h6-14,16H,4-5,15H2,1-3H3/t16-/m0/s1
InChIKeyZJQCZKMSSAPPKZ-INIZCTEOSA-N
MW395.53 g/mol
LogP4.34
Rot. Bonds7

About (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide (PubChem CID 7856781) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
PubChem CID7856781
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C22H25N3O2S/c1-4-5-15-25-21(27)18-13-9-10-14-19(18)23-22(25)28-16(2)20(26)24(3)17-11-7-6-8-12-17/h6-14,16H,4-5,15H2,1-3H3/t16-/m0/s1
InChIKeyZJQCZKMSSAPPKZ-INIZCTEOSA-N
XLogP4.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2617250
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 9329574
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide
CID 55317625
(2R)-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 9329810
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 42989782
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
(2S)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2439456
(2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 2550961
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 40847488
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-chloro-2-pyridinyl)propanamide
CID 9329578
(2R)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 9320924

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide (CID 7856781) is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide is CCCCn1c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide?
The InChIKey is ZJQCZKMSSAPPKZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-5-15-25-21(27)18-13-9-10-14-19(18)23-22(25)28-16(2)20(26)24(3)17-11-7-6-8-12-17/h6-14,16H,4-5,15H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide?
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide has a molecular weight of 395.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide is sourced from PubChem (CID 7856781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).