(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C19H23N3O2S — CID 2682489

IUPAC(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1)C(N)=O
InChIInChI=1S/C19H23N3O2S/c1-13(17(20)23)25-19-21-16-10-6-5-9-15(16)18(24)22(19)12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H2,20,23)/t13-/m0/s1
InChIKeyVBAJPTPAFACXKA-ZDUSSCGKSA-N
MW357.48 g/mol
LogP3.25
Rot. Bonds6

About (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2682489) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2682489
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1)C(N)=O
InChIInChI=1S/C19H23N3O2S/c1-13(17(20)23)25-19-21-16-10-6-5-9-15(16)18(24)22(19)12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H2,20,23)/t13-/m0/s1
InChIKeyVBAJPTPAFACXKA-ZDUSSCGKSA-N
XLogP3.25
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394
2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 112785413
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 47051244
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775
(2S)-2-[3-[2-[di(propan-2-yl)amino]ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7823907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2682489) is (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is C[C@H](Sc1nc2ccccc2c(=O)n1CCC1=CCCCC1)C(N)=O.
What is the InChIKey of (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is VBAJPTPAFACXKA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13(17(20)23)25-19-21-16-10-6-5-9-15(16)18(24)22(19)12-11-14-7-3-2-4-8-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3,(H2,20,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 357.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2682489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).