7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

C20H16N4O5S — CID 44628156

IUPAC7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCOc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIInChI=1S/C20H16N4O5S/c25-15-8-7-14(17-18(15)23-19(22-17)16-2-1-11-30-16)20(26)21-9-10-29-13-5-3-12(4-6-13)24(27)28/h1-8,11,25H,9-10H2,(H,21,26)(H,22,23)
InChIKeyBBIVHOWFUCOWKO-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.71
Rot. Bonds7

About 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide

7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 44628156) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID44628156
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Name7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCOc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(-c3cccs3)nc12
InChIInChI=1S/C20H16N4O5S/c25-15-8-7-14(17-18(15)23-19(22-17)16-2-1-11-30-16)20(26)21-9-10-29-13-5-3-12(4-6-13)24(27)28/h1-8,11,25H,9-10H2,(H,21,26)(H,22,23)
InChIKeyBBIVHOWFUCOWKO-UHFFFAOYSA-N
XLogP3.71
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-2-thiophen-2-yl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1H-benzimidazole-4-carboxamide
CID 44628456
2-[(7-hydroxy-2-thiophen-2-yl-1H-benzimidazole-4-carbonyl)amino]acetic acid
CID 143935625
N-[4-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-4-oxobutyl]acetamide
CID 58381422
2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide
CID 57398403
4-nitro-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]benzamide
CID 41246750
4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide
CID 58381383
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
2-[2-(4-nitrophenoxy)ethyl]phenol
CID 71616729
2-chloro-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-nitrobenzamide
CID 47064701
2-(dimethylamino)-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9308313

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide (CID 44628156) is 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is O=C(NCCOc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(-c3cccs3)nc12.
What is the InChIKey of 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is BBIVHOWFUCOWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c25-15-8-7-14(17-18(15)23-19(22-17)16-2-1-11-30-16)20(26)21-9-10-29-13-5-3-12(4-6-13)24(27)28/h1-8,11,25H,9-10H2,(H,21,26)(H,22,23).
What are the key properties of 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide?
7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-N-[2-(4-nitrophenoxy)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 44628156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).