N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide

C20H17N3O3S2 — CID 168792406

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide
SMILES[H]N=S(C)(=O)c1ccc2oc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2c1
InChIInChI=1S/C20H17N3O3S2/c1-28(22,25)14-5-7-17-13(9-14)11-18(26-17)20(24)23-16-10-12(4-6-15(16)21)19-3-2-8-27-19/h2-11,22H,21H2,1H3,(H,23,24)
InChIKeyAOZSDKOHUMRXKZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.03
Rot. Bonds4

About N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide (PubChem CID 168792406) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide
PubChem CID168792406
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide
SMILES[H]N=S(C)(=O)c1ccc2oc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2c1
InChIInChI=1S/C20H17N3O3S2/c1-28(22,25)14-5-7-17-13(9-14)11-18(26-17)20(24)23-16-10-12(4-6-15(16)21)19-3-2-8-27-19/h2-11,22H,21H2,1H3,(H,23,24)
InChIKeyAOZSDKOHUMRXKZ-UHFFFAOYSA-N
XLogP5.03
TPSA109.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[5-(methylsulfonimidoyl)-1-benzofuran-2-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 168792685
N-(2-amino-5-thiophen-2-ylphenyl)-1-benzofuran-2-carboxamide
CID 59736777
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
N-(2-amino-5-thiophen-2-ylphenyl)-4-(phenylsulfonimidoyl)benzamide
CID 168792402
N-(2-amino-5-thiophen-2-ylphenyl)-5-(2-methoxyethylsulfonimidoyl)pyridine-2-carboxamide
CID 168792772
1-(5-thiophen-2-yl-1-benzofuran-2-yl)ethanone
CID 16768558
N-(2-amino-5-thiophen-2-ylphenyl)-2-methyl-1,3-benzoxazole-6-carboxamide
CID 59736937
3-amino-N-(2-amino-5-thiophen-2-ylphenyl)-4-hydrazinylbenzamide
CID 143026776
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
N-(2-amino-5-thiophen-2-ylphenyl)-2-fluoro-4-hydroxybenzamide
CID 150946736
CID 88928326
CID 88928326
(E)-N-(2-amino-5-thiophen-2-ylphenyl)but-2-enamide
CID 59737518

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide (CID 168792406) is N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide is [H]N=S(C)(=O)c1ccc2oc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2c1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide?
The InChIKey is AOZSDKOHUMRXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-28(22,25)14-5-7-17-13(9-14)11-18(26-17)20(24)23-16-10-12(4-6-15(16)21)19-3-2-8-27-19/h2-11,22H,21H2,1H3,(H,23,24).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-5-(methylsulfonimidoyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 168792406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).