4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide

C21H20N4O3S — CID 8980730

IUPAC4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-12(19(27)23-14-8-6-13(7-9-14)18(22)26)29-21-24-17-5-3-2-4-16(17)20(28)25(21)15-10-11-15/h2-9,12,15H,10-11H2,1H3,(H2,22,26)(H,23,27)/t12-/m1/s1
InChIKeyNTWBNUNYLAXAHV-GFCCVEGCSA-N
MW408.48 g/mol
LogP2.95
Rot. Bonds6

About 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide

4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide (PubChem CID 8980730) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide
PubChem CID8980730
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-12(19(27)23-14-8-6-13(7-9-14)18(22)26)29-21-24-17-5-3-2-4-16(17)20(28)25(21)15-10-11-15/h2-9,12,15H,10-11H2,1H3,(H2,22,26)(H,23,27)/t12-/m1/s1
InChIKeyNTWBNUNYLAXAHV-GFCCVEGCSA-N
XLogP2.95
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980651
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 8980654
4-[[(2S)-2-[3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 98303807
4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
CID 42985932
(2S)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylpropanamide
CID 8981728
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51217033
3-cyclopropyl-2-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 8981095
N-(cyclopropylcarbamoyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 46666399
(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 8981264
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 42896909
(2R)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 25491438

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide (CID 8980730) is 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide is C[C@@H](Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide?
The InChIKey is NTWBNUNYLAXAHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-12(19(27)23-14-8-6-13(7-9-14)18(22)26)29-21-24-17-5-3-2-4-16(17)20(28)25(21)15-10-11-15/h2-9,12,15H,10-11H2,1H3,(H2,22,26)(H,23,27)/t12-/m1/s1.
What are the key properties of 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide?
4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide has a molecular weight of 408.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 8980730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).