N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide

C20H13ClN4O3S — CID 2797724

IUPACN-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide
SMILESO=C(Nn1c(=S)[nH]c2ccc(Cl)cc2c1=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C20H13ClN4O3S/c21-12-8-9-16-15(11-12)19(27)25(20(29)23-16)24-17(26)14-7-4-10-22-18(14)28-13-5-2-1-3-6-13/h1-11H,(H,23,29)(H,24,26)
InChIKeyIZRRQHZNPDQGJK-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.28
Rot. Bonds4

About N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide

N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide (PubChem CID 2797724) has the molecular formula C20H13ClN4O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide
PubChem CID2797724
Molecular FormulaC20H13ClN4O3S
Molecular Weight424.87 g/mol
Exact Mass424.04
IUPAC NameN-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide
SMILESO=C(Nn1c(=S)[nH]c2ccc(Cl)cc2c1=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C20H13ClN4O3S/c21-12-8-9-16-15(11-12)19(27)25(20(29)23-16)24-17(26)14-7-4-10-22-18(14)28-13-5-2-1-3-6-13/h1-11H,(H,23,29)(H,24,26)
InChIKeyIZRRQHZNPDQGJK-UHFFFAOYSA-N
XLogP4.28
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide?
The IUPAC name of N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide (CID 2797724) is N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide.
What is the SMILES notation for N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide?
The canonical SMILES for N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide is O=C(Nn1c(=S)[nH]c2ccc(Cl)cc2c1=O)c1cccnc1Oc1ccccc1.
What is the InChIKey of N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide?
The InChIKey is IZRRQHZNPDQGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3S/c21-12-8-9-16-15(11-12)19(27)25(20(29)23-16)24-17(26)14-7-4-10-22-18(14)28-13-5-2-1-3-6-13/h1-11H,(H,23,29)(H,24,26).
What are the key properties of N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide?
N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide has a molecular weight of 424.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide is sourced from PubChem (CID 2797724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).