2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile

C23H16N4OS2 — CID 139367795

IUPAC2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile
SMILESCc1nc(-c2ccc(C3Nc4ccc(C#N)cc4C(=O)N3c3ccccc3)s2)cs1
InChIInChI=1S/C23H16N4OS2/c1-14-25-19(13-29-14)20-9-10-21(30-20)22-26-18-8-7-15(12-24)11-17(18)23(28)27(22)16-5-3-2-4-6-16/h2-11,13,22,26H,1H3
InChIKeyZADSIQONMADSJJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.82
Rot. Bonds3

About 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile

2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile (PubChem CID 139367795) has the molecular formula C23H16N4OS2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile.

Molecular Properties

Compound Name2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile
PubChem CID139367795
Molecular FormulaC23H16N4OS2
Molecular Weight428.54 g/mol
Exact Mass428.08
IUPAC Name2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile
SMILESCc1nc(-c2ccc(C3Nc4ccc(C#N)cc4C(=O)N3c3ccccc3)s2)cs1
InChIInChI=1S/C23H16N4OS2/c1-14-25-19(13-29-14)20-9-10-21(30-20)22-26-18-8-7-15(12-24)11-17(18)23(28)27(22)16-5-3-2-4-6-16/h2-11,13,22,26H,1H3
InChIKeyZADSIQONMADSJJ-UHFFFAOYSA-N
XLogP5.82
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile?
The IUPAC name of 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile (CID 139367795) is 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile.
What is the SMILES notation for 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile?
The canonical SMILES for 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile is Cc1nc(-c2ccc(C3Nc4ccc(C#N)cc4C(=O)N3c3ccccc3)s2)cs1.
What is the InChIKey of 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile?
The InChIKey is ZADSIQONMADSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4OS2/c1-14-25-19(13-29-14)20-9-10-21(30-20)22-26-18-8-7-15(12-24)11-17(18)23(28)27(22)16-5-3-2-4-6-16/h2-11,13,22,26H,1H3.
What are the key properties of 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile?
2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile has a molecular weight of 428.54 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-4-oxo-3-phenyl-1,2-dihydroquinazoline-6-carbonitrile is sourced from PubChem (CID 139367795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).