N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C24H27N3O4S2 — CID 41000766

IUPACN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O4S2/c1-3-17(2)26(19-13-14-33(30,31)16-19)22(28)15-32-24-25-21-12-8-7-11-20(21)23(29)27(24)18-9-5-4-6-10-18/h4-12,17,19H,3,13-16H2,1-2H3/t17-,19-/m0/s1
InChIKeyQGRSPZCURWMPPK-HKUYNNGSSA-N
MW485.63 g/mol
LogP3.29
Rot. Bonds7

About N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 41000766) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID41000766
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC NameN-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESCC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H27N3O4S2/c1-3-17(2)26(19-13-14-33(30,31)16-19)22(28)15-32-24-25-21-12-8-7-11-20(21)23(29)27(24)18-9-5-4-6-10-18/h4-12,17,19H,3,13-16H2,1-2H3/t17-,19-/m0/s1
InChIKeyQGRSPZCURWMPPK-HKUYNNGSSA-N
XLogP3.29
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 25362484
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 41117930
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510989
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2491196
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-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-(1,1-dioxothiolan-3-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 17435372
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 40862404
N-[(2R)-butan-2-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 92509699

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 41000766) is N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is CC[C@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is QGRSPZCURWMPPK-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-3-17(2)26(19-13-14-33(30,31)16-19)22(28)15-32-24-25-21-12-8-7-11-20(21)23(29)27(24)18-9-5-4-6-10-18/h4-12,17,19H,3,13-16H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 485.63 g/mol, XLogP of 3.29, 7 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-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 41000766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).