3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

C23H18N4O2S — CID 58424787

IUPAC3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)[C@@]2(C[C@H](c3cccs3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C23H18N4O2S/c1-27-21(28)23(26-22(27)25)12-19(20-6-3-9-30-20)29-18-8-7-16(11-17(18)23)15-5-2-4-14(10-15)13-24/h2-11,19H,12H2,1H3,(H2,25,26)/t19-,23+/m1/s1
InChIKeyBYYHUKPSQAOLTR-XXBNENTESA-N
MW414.49 g/mol
LogP3.79
Rot. Bonds2

About 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 58424787) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID58424787
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESCN1C(=O)[C@@]2(C[C@H](c3cccs3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C23H18N4O2S/c1-27-21(28)23(26-22(27)25)12-19(20-6-3-9-30-20)29-18-8-7-16(11-17(18)23)15-5-2-4-14(10-15)13-24/h2-11,19H,12H2,1H3,(H2,25,26)/t19-,23+/m1/s1
InChIKeyBYYHUKPSQAOLTR-XXBNENTESA-N
XLogP3.79
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4r)-2'-Amino-1',2,2-Trimethyl-5'-Oxo-1',2,3,5'-Tetrahydrospiro[chromene-4,4'-Imidazol]-6-Yl]benzonitrile
CID 46178810
2'-amino-2,2,3'-trimethyl-6-(3-methylsulfanylphenyl)spiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321905
3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
CID 137347969
5-(2'-Amino-1'-methyl-5'-oxo-2-phenyl-1',5'-dihydrospiro[chroman-4,4'-imidazole]-6-yl)-2-fluorobenzonitrile
CID 46178645
3-[(2R)-2'-amino-2-[(3-fluoro-4-methoxyphenyl)methyl]-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
CID 53247026
3-((2S,4S)-2'-amino-2-(4-fluorophenyl)-1'-methyl-5'-oxo-1',5'-dihydrospiro[chroman-4,4'-imidazole]-6-yl)benzonitrile
CID 58423857
3-(2'-Amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxo-1',5'-dihydrospiro[chroman-4,4'-imidazole]-6-yl)benzonitrile
CID 58424175
3-(2'-Amino-2-(4-fluorophenyl)-1'-methyl-5'-oxo-1',5'-dihydrospiro[chrom-an-4,4'-imidazole]-6-yl)benzonitrile
CID 58424224
3-[2'-Amino-1'-methyl-5'-oxo-2-[4-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424283
3-[2'-Amino-2-(3-fluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424438
3-(2'-Amino-2-(2-fluorophenyl)-1'-methyl-5'-oxo-1',5'-dihydrospiro[chroman-4,4'-imidazole]-6-yl)benzonitrile
CID 58424616
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59386966

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (CID 58424787) is 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is CN1C(=O)[C@@]2(C[C@H](c3cccs3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is BYYHUKPSQAOLTR-XXBNENTESA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-27-21(28)23(26-22(27)25)12-19(20-6-3-9-30-20)29-18-8-7-16(11-17(18)23)15-5-2-4-14(10-15)13-24/h2-11,19H,12H2,1H3,(H2,25,26)/t19-,23+/m1/s1.
What are the key properties of 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 414.49 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 58424787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).