6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

C19H9Cl2N3O5S — CID 4771653

IUPAC6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)n1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C19H9Cl2N3O5S/c20-9-7-11-16(12(21)8-9)22-19(30)23(17(11)25)18(26)15-6-5-14(29-15)10-3-1-2-4-13(10)24(27)28/h1-8H,(H,22,30)
InChIKeyKCMGIYVPZKZHPW-UHFFFAOYSA-N
MW462.27 g/mol
LogP5.22
Rot. Bonds3

About 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4771653) has the molecular formula C19H9Cl2N3O5S and a molecular weight of 462.27 g/mol. Its IUPAC name is 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4771653
Molecular FormulaC19H9Cl2N3O5S
Molecular Weight462.27 g/mol
Exact Mass460.96
IUPAC Name6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)n1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C19H9Cl2N3O5S/c20-9-7-11-16(12(21)8-9)22-19(30)23(17(11)25)18(26)15-6-5-14(29-15)10-3-1-2-4-13(10)24(27)28/h1-8H,(H,22,30)
InChIKeyKCMGIYVPZKZHPW-UHFFFAOYSA-N
XLogP5.22
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.27
LogP ≤ 55.22
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4771653) is 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)n1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is KCMGIYVPZKZHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2N3O5S/c20-9-7-11-16(12(21)8-9)22-19(30)23(17(11)25)18(26)15-6-5-14(29-15)10-3-1-2-4-13(10)24(27)28/h1-8H,(H,22,30).
What are the key properties of 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 462.27 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[5-(2-nitrophenyl)furan-2-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4771653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).