N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide

C22H19N5O3S — CID 153385785

IUPACN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(Cc2csc3ccccc23)C(=O)C(N)=O)n1-c1ccccn1
InChIInChI=1S/C22H19N5O3S/c1-13-25-11-17(27(13)19-8-4-5-9-24-19)22(30)26-16(20(28)21(23)29)10-14-12-31-18-7-3-2-6-15(14)18/h2-9,11-12,16H,10H2,1H3,(H2,23,29)(H,26,30)
InChIKeyFLACPGHOUNHRKR-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.19
Rot. Bonds7

About N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide

N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide (PubChem CID 153385785) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
PubChem CID153385785
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC NameN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
SMILESCc1ncc(C(=O)NC(Cc2csc3ccccc23)C(=O)C(N)=O)n1-c1ccccn1
InChIInChI=1S/C22H19N5O3S/c1-13-25-11-17(27(13)19-8-4-5-9-24-19)22(30)26-16(20(28)21(23)29)10-14-12-31-18-7-3-2-6-15(14)18/h2-9,11-12,16H,10H2,1H3,(H2,23,29)(H,26,30)
InChIKeyFLACPGHOUNHRKR-UHFFFAOYSA-N
XLogP2.19
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385622
N-(4-amino-1-furo[2,3-b]pyridin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385659
N-(4-amino-3,4-dioxo-1-pyrrol-1-ylbutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 148718501
N-(4-amino-1-indolizin-3-yl-3,4-dioxobutan-2-yl)-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153483974
N-[1-amino-5-(1-benzothiophen-3-yl)-1,2-dioxopentan-3-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
CID 147427786
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide
CID 153386123
N-[1-amino-5-(furan-3-yl)-1,2-dioxopentan-3-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385833
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide
CID 148869983
N-(4-amino-3,4-dioxo-1-thieno[3,2-b]thiophen-6-ylbutan-2-yl)-2-pyridin-2-ylpyrazole-3-carboxamide
CID 153385281
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide
CID 153385466
N-[4-amino-1-(1-benzofuran-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-phenylimidazole-4-carboxamide
CID 153385382
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-2-methyl-3-phenylimidazole-4-carboxamide
CID 149276444

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The IUPAC name of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide (CID 153385785) is N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The canonical SMILES for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide is Cc1ncc(C(=O)NC(Cc2csc3ccccc23)C(=O)C(N)=O)n1-c1ccccn1.
What is the InChIKey of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
The InChIKey is FLACPGHOUNHRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-13-25-11-17(27(13)19-8-4-5-9-24-19)22(30)26-16(20(28)21(23)29)10-14-12-31-18-7-3-2-6-15(14)18/h2-9,11-12,16H,10H2,1H3,(H2,23,29)(H,26,30).
What are the key properties of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide?
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide is sourced from PubChem (CID 153385785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).