3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one

C20H18N4O4S — CID 8661990

IUPAC3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C20H18N4O4S/c25-18(22-11-3-4-12-22)13-29-20-21-17-6-2-1-5-16(17)19(26)23(20)14-7-9-15(10-8-14)24(27)28/h1-2,5-10H,3-4,11-13H2
InChIKeyXZNYQTJXIDHDEG-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.01
Rot. Bonds5

About 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one

3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one (PubChem CID 8661990) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
PubChem CID8661990
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C20H18N4O4S/c25-18(22-11-3-4-12-22)13-29-20-21-17-6-2-1-5-16(17)19(26)23(20)14-7-9-15(10-8-14)24(27)28/h1-2,5-10H,3-4,11-13H2
InChIKeyXZNYQTJXIDHDEG-UHFFFAOYSA-N
XLogP3.01
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 42805895
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
3-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 2097847

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one (CID 8661990) is 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The InChIKey is XZNYQTJXIDHDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-18(22-11-3-4-12-22)13-29-20-21-17-6-2-1-5-16(17)19(26)23(20)14-7-9-15(10-8-14)24(27)28/h1-2,5-10H,3-4,11-13H2.
What are the key properties of 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one has a molecular weight of 410.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 8661990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).