4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C23H16N4OS2 — CID 71506813

IUPAC4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3s2)NC(=O)N1
InChIInChI=1S/C23H16N4OS2/c1-13-20(22-26-17(12-29-22)15-8-6-14(11-24)7-9-15)21(27-23(28)25-13)19-10-16-4-2-3-5-18(16)30-19/h2-10,12,21H,1H3,(H2,25,27,28)
InChIKeyKFHQVAQPFVZZIA-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.68
Rot. Bonds3

About 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71506813) has the molecular formula C23H16N4OS2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID71506813
Molecular FormulaC23H16N4OS2
Molecular Weight428.54 g/mol
Exact Mass428.08
IUPAC Name4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3s2)NC(=O)N1
InChIInChI=1S/C23H16N4OS2/c1-13-20(22-26-17(12-29-22)15-8-6-14(11-24)7-9-15)21(27-23(28)25-13)19-10-16-4-2-3-5-18(16)30-19/h2-10,12,21H,1H3,(H2,25,27,28)
InChIKeyKFHQVAQPFVZZIA-UHFFFAOYSA-N
XLogP5.68
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 71506623
4-[2-[4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
CID 71505727
4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 71506815
4-[2-[4-(1H-indol-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-pyridin-3-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 161330576
4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 144544411
5-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3,3,4-trimethyl-2-oxo-1,6-dihydropyrimidin-3-ium-6-yl]-2-fluorobenzonitrile
CID 123697298
6-methyl-5-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 147171421
5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-pyridin-4-yl-3,4-dihydro-1H-pyrimidin-2-one
CID 89427113
4-(3-hydroxyphenyl)-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 71292605
5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 89427160
4-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 71292529
5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(2,6-dichloro-3-pyridinyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 89427132

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71506813) is 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2cc3ccccc3s2)NC(=O)N1.
What is the InChIKey of 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is KFHQVAQPFVZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4OS2/c1-13-20(22-26-17(12-29-22)15-8-6-14(11-24)7-9-15)21(27-23(28)25-13)19-10-16-4-2-3-5-18(16)30-19/h2-10,12,21H,1H3,(H2,25,27,28).
What are the key properties of 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 428.54 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(1-benzothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71506813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).