2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one

C20H17N5O4S — CID 4611695

IUPAC2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(Sc2c(N)c3cc([N+](=O)[O-])ccc3[nH]c2=O)nc2ccccc2c1=O
InChIInChI=1S/C20H17N5O4S/c1-2-9-24-19(27)12-5-3-4-6-14(12)23-20(24)30-17-16(21)13-10-11(25(28)29)7-8-15(13)22-18(17)26/h3-8,10H,2,9H2,1H3,(H3,21,22,26)
InChIKeyUXJRJDFDERGCGI-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.29
Rot. Bonds5

About 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one

2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one (PubChem CID 4611695) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one
PubChem CID4611695
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(Sc2c(N)c3cc([N+](=O)[O-])ccc3[nH]c2=O)nc2ccccc2c1=O
InChIInChI=1S/C20H17N5O4S/c1-2-9-24-19(27)12-5-3-4-6-14(12)23-20(24)30-17-16(21)13-10-11(25(28)29)7-8-15(13)22-18(17)26/h3-8,10H,2,9H2,1H3,(H3,21,22,26)
InChIKeyUXJRJDFDERGCGI-UHFFFAOYSA-N
XLogP3.29
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
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 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one?
The IUPAC name of 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one (CID 4611695) is 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one?
The canonical SMILES for 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one is CCCn1c(Sc2c(N)c3cc([N+](=O)[O-])ccc3[nH]c2=O)nc2ccccc2c1=O.
What is the InChIKey of 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one?
The InChIKey is UXJRJDFDERGCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-2-9-24-19(27)12-5-3-4-6-14(12)23-20(24)30-17-16(21)13-10-11(25(28)29)7-8-15(13)22-18(17)26/h3-8,10H,2,9H2,1H3,(H3,21,22,26).
What are the key properties of 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one?
2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one has a molecular weight of 423.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-nitro-2-oxo-1H-quinolin-3-yl)sulfanyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 4611695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).