N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C19H25N3O4S2 — CID 25362484

IUPACN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S2/c1-4-13(2)22(14-9-10-28(25,26)12-14)17(23)11-27-19-20-16-8-6-5-7-15(16)18(24)21(19)3/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14+/m0/s1
InChIKeySXLPVPOTVRPVJH-UONOGXRCSA-N
MW423.56 g/mol
LogP1.84
Rot. Bonds6

About N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 25362484) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID25362484
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S2/c1-4-13(2)22(14-9-10-28(25,26)12-14)17(23)11-27-19-20-16-8-6-5-7-15(16)18(24)21(19)3/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14+/m0/s1
InChIKeySXLPVPOTVRPVJH-UONOGXRCSA-N
XLogP1.84
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510989
2-(4-anilinoquinazolin-2-yl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17427665
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667973
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3505299
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 41117930
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40834097
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 25362484) is N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is SXLPVPOTVRPVJH-UONOGXRCSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-4-13(2)22(14-9-10-28(25,26)12-14)17(23)11-27-19-20-16-8-6-5-7-15(16)18(24)21(19)3/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 423.56 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 25362484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).