N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C19H22N4O6S — CID 55390306

IUPACN-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N4O6S/c24-18(22(13-3-1-2-4-13)15-7-8-30(28,29)11-15)10-21-12-20-17-9-14(23(26)27)5-6-16(17)19(21)25/h5-6,9,12-13,15H,1-4,7-8,10-11H2
InChIKeyRUJZTTOUYUQUNR-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.26
Rot. Bonds5

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

N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55390306) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55390306
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC NameN-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22N4O6S/c24-18(22(13-3-1-2-4-13)15-7-8-30(28,29)11-15)10-21-12-20-17-9-14(23(26)27)5-6-16(17)19(21)25/h5-6,9,12-13,15H,1-4,7-8,10-11H2
InChIKeyRUJZTTOUYUQUNR-UHFFFAOYSA-N
XLogP1.26
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.26
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 55390306) is N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N(C1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is RUJZTTOUYUQUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6S/c24-18(22(13-3-1-2-4-13)15-7-8-30(28,29)11-15)10-21-12-20-17-9-14(23(26)27)5-6-16(17)19(21)25/h5-6,9,12-13,15H,1-4,7-8,10-11H2.
What are the key properties of N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 434.47 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55390306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).