(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile

C22H23N3OS — CID 8520974

IUPAC(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile
SMILESCCCCn1c(S[C@H](C#N)Cc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3OS/c1-3-4-13-25-21(26)19-7-5-6-8-20(19)24-22(25)27-18(15-23)14-17-11-9-16(2)10-12-17/h5-12,18H,3-4,13-14H2,1-2H3/t18-/m0/s1
InChIKeyYCIQTHFSUKNDFD-SFHVURJKSA-N
MW377.51 g/mol
LogP4.73
Rot. Bonds7

About (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile

(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile (PubChem CID 8520974) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile
PubChem CID8520974
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile
SMILESCCCCn1c(S[C@H](C#N)Cc2ccc(C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3OS/c1-3-4-13-25-21(26)19-7-5-6-8-20(19)24-22(25)27-18(15-23)14-17-11-9-16(2)10-12-17/h5-12,18H,3-4,13-14H2,1-2H3/t18-/m0/s1
InChIKeyYCIQTHFSUKNDFD-SFHVURJKSA-N
XLogP4.73
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(1-cyano-2-phenylethyl)sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 45353609
1-butyl-2-[1-cyano-2-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 60543594
(2R)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 9375491
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 7856781
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7856734
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46618063
(2R)-3-(4-methylphenyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 8521506
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 9329574
(2S)-N-(4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 8000199
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile (CID 8520974) is (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile is CCCCn1c(S[C@H](C#N)Cc2ccc(C)cc2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile?
The InChIKey is YCIQTHFSUKNDFD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-3-4-13-25-21(26)19-7-5-6-8-20(19)24-22(25)27-18(15-23)14-17-11-9-16(2)10-12-17/h5-12,18H,3-4,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile?
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-3-(4-methylphenyl)propanenitrile has a molecular weight of 377.51 g/mol, XLogP of 4.73, 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-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 8520974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).