2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H22N4O4S — CID 108707646

IUPAC2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(N(C)C)cc3)[nH]c2c1
InChIInChI=1S/C25H22N4O4S/c1-28(2)15-8-6-14(7-9-15)21-20(22(30)19-5-4-12-34-19)23(31)24(32)29(21)25-26-17-11-10-16(33-3)13-18(17)27-25/h4-13,21,31H,1-3H3,(H,26,27)
InChIKeyJTIUQQSTCZXXKE-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.48
Rot. Bonds6

About 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108707646) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108707646
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(N(C)C)cc3)[nH]c2c1
InChIInChI=1S/C25H22N4O4S/c1-28(2)15-8-6-14(7-9-15)21-20(22(30)19-5-4-12-34-19)23(31)24(32)29(21)25-26-17-11-10-16(33-3)13-18(17)27-25/h4-13,21,31H,1-3H3,(H,26,27)
InChIKeyJTIUQQSTCZXXKE-UHFFFAOYSA-N
XLogP4.48
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700308
1-(3,5-dimethoxyphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108705488
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-5-one
CID 108707719
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698482
4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108698487
2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4711279
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7031233
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1050262
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidine-2,3-dione
CID 108707689
2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108615515
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360217
2-[4-(dimethylamino)phenyl]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108707525

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 108707646) is 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(N(C)C)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is JTIUQQSTCZXXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-28(2)15-8-6-14(7-9-15)21-20(22(30)19-5-4-12-34-19)23(31)24(32)29(21)25-26-17-11-10-16(33-3)13-18(17)27-25/h4-13,21,31H,1-3H3,(H,26,27).
What are the key properties of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 474.54 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methoxy-1H-benzimidazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108707646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).