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

C20H14N4O3S — CID 2797726

IUPACN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide
SMILESO=C(Nn1c(=S)[nH]c2ccccc2c1=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C20H14N4O3S/c25-17(15-10-6-12-21-18(15)27-13-7-2-1-3-8-13)23-24-19(26)14-9-4-5-11-16(14)22-20(24)28/h1-12H,(H,22,28)(H,23,25)
InChIKeyPPQKUDLPCBEUBI-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.63
Rot. Bonds4

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

N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide (PubChem CID 2797726) has the molecular formula C20H14N4O3S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide
PubChem CID2797726
Molecular FormulaC20H14N4O3S
Molecular Weight390.42 g/mol
Exact Mass390.08
IUPAC NameN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide
SMILESO=C(Nn1c(=S)[nH]c2ccccc2c1=O)c1cccnc1Oc1ccccc1
InChIInChI=1S/C20H14N4O3S/c25-17(15-10-6-12-21-18(15)27-13-7-2-1-3-8-13)23-24-19(26)14-9-4-5-11-16(14)22-20(24)28/h1-12H,(H,22,28)(H,23,25)
InChIKeyPPQKUDLPCBEUBI-UHFFFAOYSA-N
XLogP3.63
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.63
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-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide?
The IUPAC name of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide (CID 2797726) is N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide.
What is the SMILES notation for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide?
The canonical SMILES for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide is O=C(Nn1c(=S)[nH]c2ccccc2c1=O)c1cccnc1Oc1ccccc1.
What is the InChIKey of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide?
The InChIKey is PPQKUDLPCBEUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S/c25-17(15-10-6-12-21-18(15)27-13-7-2-1-3-8-13)23-24-19(26)14-9-4-5-11-16(14)22-20(24)28/h1-12H,(H,22,28)(H,23,25).
What are the key properties of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide?
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenoxypyridine-3-carboxamide is sourced from PubChem (CID 2797726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).