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

C21H17N5O3S — CID 153386123

IUPACN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cncn1-c1cccnc1
InChIInChI=1S/C21H17N5O3S/c22-20(28)19(27)16(8-13-11-30-18-6-2-1-5-15(13)18)25-21(29)17-10-24-12-26(17)14-4-3-7-23-9-14/h1-7,9-12,16H,8H2,(H2,22,28)(H,25,29)
InChIKeyORWQBTBWXOMGNB-UHFFFAOYSA-N
MW419.47 g/mol
LogP1.88
Rot. Bonds7

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

N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide (PubChem CID 153386123) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide
PubChem CID153386123
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cncn1-c1cccnc1
InChIInChI=1S/C21H17N5O3S/c22-20(28)19(27)16(8-13-11-30-18-6-2-1-5-15(13)18)25-21(29)17-10-24-12-26(17)14-4-3-7-23-9-14/h1-7,9-12,16H,8H2,(H2,22,28)(H,25,29)
InChIKeyORWQBTBWXOMGNB-UHFFFAOYSA-N
XLogP1.88
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide?
The IUPAC name of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide (CID 153386123) is N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide?
The canonical SMILES for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide is NC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cncn1-c1cccnc1.
What is the InChIKey of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide?
The InChIKey is ORWQBTBWXOMGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c22-20(28)19(27)16(8-13-11-30-18-6-2-1-5-15(13)18)25-21(29)17-10-24-12-26(17)14-4-3-7-23-9-14/h1-7,9-12,16H,8H2,(H2,22,28)(H,25,29).
What are the key properties of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide?
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 1.88, 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]-3-pyridin-3-ylimidazole-4-carboxamide is sourced from PubChem (CID 153386123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).