2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide

C16H14N4O3S — CID 68970317

IUPAC2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide
SMILESNc1nc2c(C(=O)Nc3ccc4c(c3)CS(=O)(=O)C4)cccc2[nH]1
InChIInChI=1S/C16H14N4O3S/c17-16-19-13-3-1-2-12(14(13)20-16)15(21)18-11-5-4-9-7-24(22,23)8-10(9)6-11/h1-6H,7-8H2,(H,18,21)(H3,17,19,20)
InChIKeyVHCDCHXRFJIWGX-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.83
Rot. Bonds2

About 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide

2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 68970317) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide
PubChem CID68970317
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide
SMILESNc1nc2c(C(=O)Nc3ccc4c(c3)CS(=O)(=O)C4)cccc2[nH]1
InChIInChI=1S/C16H14N4O3S/c17-16-19-13-3-1-2-12(14(13)20-16)15(21)18-11-5-4-9-7-24(22,23)8-10(9)6-11/h1-6H,7-8H2,(H,18,21)(H3,17,19,20)
InChIKeyVHCDCHXRFJIWGX-UHFFFAOYSA-N
XLogP1.83
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide (CID 68970317) is 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide is Nc1nc2c(C(=O)Nc3ccc4c(c3)CS(=O)(=O)C4)cccc2[nH]1.
What is the InChIKey of 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is VHCDCHXRFJIWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c17-16-19-13-3-1-2-12(14(13)20-16)15(21)18-11-5-4-9-7-24(22,23)8-10(9)6-11/h1-6H,7-8H2,(H,18,21)(H3,17,19,20).
What are the key properties of 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide?
2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 342.38 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 68970317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).