3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide

C23H21ClN4O4S — CID 143424811

IUPAC3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCC(Oc1cc(-n2cnc3ccc(CC(CO)N=O)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H21ClN4O4S/c1-13(16-4-2-3-5-17(16)24)32-20-10-21(33-22(20)23(25)30)28-12-26-18-7-6-14(9-19(18)28)8-15(11-29)27-31/h2-7,9-10,12-13,15,29H,8,11H2,1H3,(H2,25,30)
InChIKeyIMAVMOBGVJBLFG-UHFFFAOYSA-N
MW484.97 g/mol
LogP4.65
Rot. Bonds9

About 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide

3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide (PubChem CID 143424811) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
PubChem CID143424811
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC Name3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
SMILESCC(Oc1cc(-n2cnc3ccc(CC(CO)N=O)cc32)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H21ClN4O4S/c1-13(16-4-2-3-5-17(16)24)32-20-10-21(33-22(20)23(25)30)28-12-26-18-7-6-14(9-19(18)28)8-15(11-29)27-31/h2-7,9-10,12-13,15,29H,8,11H2,1H3,(H2,25,30)
InChIKeyIMAVMOBGVJBLFG-UHFFFAOYSA-N
XLogP4.65
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(2,3-dihydroxypropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821120
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821102
3-[1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 70942595
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperidin-4-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821291
tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
CID 59821152
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821233
(2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
CID 87664859
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 76582596
[1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]-3,3-dimethylbutan-2-yl]carbamic acid
CID 69135581
3-[(1S)-1-(2-chlorophenyl)ethoxy]-5-[6-[(1-methylpiperidin-4-yl)methoxy]benzimidazol-1-yl]thiophene-2-carboxamide
CID 44573304
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821260
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(1-ethylpiperidin-4-yl)oxybenzimidazol-1-yl]thiophene-2-carboxamide
CID 59821072

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide (CID 143424811) is 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide is CC(Oc1cc(-n2cnc3ccc(CC(CO)N=O)cc32)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide?
The InChIKey is IMAVMOBGVJBLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c1-13(16-4-2-3-5-17(16)24)32-20-10-21(33-22(20)23(25)30)28-12-26-18-7-6-14(9-19(18)28)8-15(11-29)27-31/h2-7,9-10,12-13,15,29H,8,11H2,1H3,(H2,25,30).
What are the key properties of 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide?
3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethoxy]-5-[6-(3-hydroxy-2-nitrosopropyl)benzimidazol-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 143424811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).