N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

C16H21N3O3S — CID 124574296

IUPACN-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESC[C@H](CO)[C@H](C)NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H21N3O3S/c1-10(9-20)11(2)17-14(21)7-8-19-15(22)12-5-3-4-6-13(12)18-16(19)23/h3-6,10-11,20H,7-9H2,1-2H3,(H,17,21)(H,18,23)/t10-,11+/m1/s1
InChIKeyDWUNEBKSAVXYSG-MNOVXSKESA-N
MW335.43 g/mol
LogP1.58
Rot. Bonds6

About N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide

N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (PubChem CID 124574296) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
PubChem CID124574296
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
SMILESC[C@H](CO)[C@H](C)NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H21N3O3S/c1-10(9-20)11(2)17-14(21)7-8-19-15(22)12-5-3-4-6-13(12)18-16(19)23/h3-6,10-11,20H,7-9H2,1-2H3,(H,17,21)(H,18,23)/t10-,11+/m1/s1
InChIKeyDWUNEBKSAVXYSG-MNOVXSKESA-N
XLogP1.58
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-3-methylbutan-2-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 119042934
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-[(1R)-1-cyano-2,2-dimethylpropyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 97039092
N-[1-(2,5-dimethylphenyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 46564116
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 55478278
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51210850
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51393472
N-[3-(2-methylpropoxy)propyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51218552
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide (CID 124574296) is N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is C[C@H](CO)[C@H](C)NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
The InChIKey is DWUNEBKSAVXYSG-MNOVXSKESA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-10(9-20)11(2)17-14(21)7-8-19-15(22)12-5-3-4-6-13(12)18-16(19)23/h3-6,10-11,20H,7-9H2,1-2H3,(H,17,21)(H,18,23)/t10-,11+/m1/s1.
What are the key properties of N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide?
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide has a molecular weight of 335.43 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 124574296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).