N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile

C33H29N7O3S2 — CID 160912804

IUPACN-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile
SMILESCCS(=O)(=O)Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.N#Cc1sccc1-c1ncccn1
InChIInChI=1S/C24H24N4O3S.C9H5N3S/c1-2-32(30,31)27-21-15-9-10-18(16-21)17-28-22(29)24(26-23(28)25,19-11-5-3-6-12-19)20-13-7-4-8-14-20;10-6-8-7(2-5-13-8)9-11-3-1-4-12-9/h3-16,27H,2,17H2,1H3,(H2,25,26);1-5H
InChIKeySQZWMOXUSYEMFM-UHFFFAOYSA-N
MW635.78 g/mol
LogP5.13
Rot. Bonds8

About N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile

N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile (PubChem CID 160912804) has the molecular formula C33H29N7O3S2 and a molecular weight of 635.78 g/mol. Its IUPAC name is N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile.

Molecular Properties

Compound NameN-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile
PubChem CID160912804
Molecular FormulaC33H29N7O3S2
Molecular Weight635.78 g/mol
Exact Mass635.18
IUPAC NameN-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile
SMILESCCS(=O)(=O)Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.N#Cc1sccc1-c1ncccn1
InChIInChI=1S/C24H24N4O3S.C9H5N3S/c1-2-32(30,31)27-21-15-9-10-18(16-21)17-28-22(29)24(26-23(28)25,19-11-5-3-6-12-19)20-13-7-4-8-14-20;10-6-8-7(2-5-13-8)9-11-3-1-4-12-9/h3-16,27H,2,17H2,1H3,(H2,25,26);1-5H
InChIKeySQZWMOXUSYEMFM-UHFFFAOYSA-N
XLogP5.13
TPSA154.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile?
The IUPAC name of N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile (CID 160912804) is N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile.
What is the SMILES notation for N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile?
The canonical SMILES for N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile is CCS(=O)(=O)Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.N#Cc1sccc1-c1ncccn1.
What is the InChIKey of N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile?
The InChIKey is SQZWMOXUSYEMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S.C9H5N3S/c1-2-32(30,31)27-21-15-9-10-18(16-21)17-28-22(29)24(26-23(28)25,19-11-5-3-6-12-19)20-13-7-4-8-14-20;10-6-8-7(2-5-13-8)9-11-3-1-4-12-9/h3-16,27H,2,17H2,1H3,(H2,25,26);1-5H.
What are the key properties of N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile?
N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile has a molecular weight of 635.78 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]ethanesulfonamide;3-pyrimidin-2-ylthiophene-2-carbonitrile is sourced from PubChem (CID 160912804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).