3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile

C25H24N4O3S2 — CID 70130487

IUPAC3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2ccc(-c3cccc(C#N)c3)s2)cc1
InChIInChI=1S/C25H24N4O3S2/c1-4-34(31,32)19-10-8-17(9-11-19)22-23(30)29(3)24(27)28-25(22,2)21-13-12-20(33-21)18-7-5-6-16(14-18)15-26/h5-14,22H,4H2,1-3H3,(H2,27,28)/t22-,25+/m0/s1
InChIKeyPOOPHJAZJWKGKQ-WIOPSUGQSA-N
MW492.63 g/mol
LogP3.87
Rot. Bonds5

About 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile

3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile (PubChem CID 70130487) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
PubChem CID70130487
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC Name3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2ccc(-c3cccc(C#N)c3)s2)cc1
InChIInChI=1S/C25H24N4O3S2/c1-4-34(31,32)19-10-8-17(9-11-19)22-23(30)29(3)24(27)28-25(22,2)21-13-12-20(33-21)18-7-5-6-16(14-18)15-26/h5-14,22H,4H2,1-3H3,(H2,27,28)/t22-,25+/m0/s1
InChIKeyPOOPHJAZJWKGKQ-WIOPSUGQSA-N
XLogP3.87
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70131501
3-[5-[(4S,5R)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70130177
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89115769
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70127339
3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89004968
3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 89005011
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89115856
3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70135726
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387085
3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387760
3-[5-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387059
3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89005404

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile (CID 70130487) is 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile is CCS(=O)(=O)c1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2ccc(-c3cccc(C#N)c3)s2)cc1.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The InChIKey is POOPHJAZJWKGKQ-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-4-34(31,32)19-10-8-17(9-11-19)22-23(30)29(3)24(27)28-25(22,2)21-13-12-20(33-21)18-7-5-6-16(14-18)15-26/h5-14,22H,4H2,1-3H3,(H2,27,28)/t22-,25+/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile has a molecular weight of 492.63 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 70130487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).