(2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C23H24N4O2S — CID 7713148

IUPAC(2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(C)CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O2S/c1-15(2)12-13-27-22(29)18-9-5-7-11-20(18)26-23(27)30-16(3)21(28)25-19-10-6-4-8-17(19)14-24/h4-11,15-16H,12-13H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyOXYYNONTNSMKDI-INIZCTEOSA-N
MW420.54 g/mol
LogP4.43
Rot. Bonds7

About (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 7713148) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID7713148
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(C)CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2ccccc2c1=O
InChIInChI=1S/C23H24N4O2S/c1-15(2)12-13-27-22(29)18-9-5-7-11-20(18)26-23(27)30-16(3)21(28)25-19-10-6-4-8-17(19)14-24/h4-11,15-16H,12-13H2,1-3H3,(H,25,28)/t16-/m0/s1
InChIKeyOXYYNONTNSMKDI-INIZCTEOSA-N
XLogP4.43
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2-cyanophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329785
(2S)-N-(2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7713139
(2R)-N-carbamoyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465805
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 2529412
(2R)-N-(4-ethylphenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7465770
(2S)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8887862
(2R)-N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 25352035
N-(2-cyanophenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 4882317
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
N-(2,3-dichlorophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 16535583
N-(4-acetylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 42963659
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 7713148) is (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(C)CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C#N)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is OXYYNONTNSMKDI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15(2)12-13-27-22(29)18-9-5-7-11-20(18)26-23(27)30-16(3)21(28)25-19-10-6-4-8-17(19)14-24/h4-11,15-16H,12-13H2,1-3H3,(H,25,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 420.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyanophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 7713148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).