N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C14H14N4O6S — CID 6600513

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N4O6S/c19-13(16-9-3-4-25(23,24)7-9)6-17-8-15-12-5-10(18(21)22)1-2-11(12)14(17)20/h1-2,5,8-9H,3-4,6-7H2,(H,16,19)/t9-/m0/s1
InChIKeyYNTXUTPQCVHPRS-VIFPVBQESA-N
MW366.36 g/mol
LogP-0.39
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 6600513) has the molecular formula C14H14N4O6S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID6600513
Molecular FormulaC14H14N4O6S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N4O6S/c19-13(16-9-3-4-25(23,24)7-9)6-17-8-15-12-5-10(18(21)22)1-2-11(12)14(17)20/h1-2,5,8-9H,3-4,6-7H2,(H,16,19)/t9-/m0/s1
InChIKeyYNTXUTPQCVHPRS-VIFPVBQESA-N
XLogP-0.39
TPSA141.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642
N-(cyclopentylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4636840
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55390306
N-(3,4-dihydro-2H-chromen-4-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 78789549
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084
N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2084381
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3527118
2-(7-bromo-4-oxoquinazolin-3-yl)-N-cyclopentylacetamide
CID 78961186
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 6600513) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is YNTXUTPQCVHPRS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14N4O6S/c19-13(16-9-3-4-25(23,24)7-9)6-17-8-15-12-5-10(18(21)22)1-2-11(12)14(17)20/h1-2,5,8-9H,3-4,6-7H2,(H,16,19)/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 366.36 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 6600513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).