3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide

C22H19ClN4O6S — CID 68568805

IUPAC3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
SMILESCOc1cc2ncn(-c3cc(O[C@H](C)c4cccc([N+](=O)[O-])c4Cl)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C22H19ClN4O6S/c1-11(12-5-4-6-14(20(12)23)27(29)30)33-18-9-19(34-21(18)22(24)28)26-10-25-13-7-16(31-2)17(32-3)8-15(13)26/h4-11H,1-3H3,(H2,24,28)/t11-/m1/s1
InChIKeyPWXAQZNVVKKJOG-LLVKDONJSA-N
MW502.94 g/mol
LogP4.90
Rot. Bonds8

About 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide

3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide (PubChem CID 68568805) has the molecular formula C22H19ClN4O6S and a molecular weight of 502.94 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
PubChem CID68568805
Molecular FormulaC22H19ClN4O6S
Molecular Weight502.94 g/mol
Exact Mass502.07
IUPAC Name3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
SMILESCOc1cc2ncn(-c3cc(O[C@H](C)c4cccc([N+](=O)[O-])c4Cl)c(C(N)=O)s3)c2cc1OC
InChIInChI=1S/C22H19ClN4O6S/c1-11(12-5-4-6-14(20(12)23)27(29)30)33-18-9-19(34-21(18)22(24)28)26-10-25-13-7-16(31-2)17(32-3)8-15(13)26/h4-11H,1-3H3,(H2,24,28)/t11-/m1/s1
InChIKeyPWXAQZNVVKKJOG-LLVKDONJSA-N
XLogP4.90
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-[2-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 24831471
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(3-oxopropyl)benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821102
3-[(4-carbamoylphenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 59855193
[2-carbamoyl-5-(5,6-dimethoxybenzimidazol-1-yl)thiophen-3-yl] 2-methylbenzenesulfonate
CID 59855191
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-hydroxyethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821260
5-[5-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxamide
CID 69088284
3-[(1R)-1-(2-methylphenyl)ethoxy]-5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]thiophene-2-carboxamide
CID 59532577
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 76582596
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-[[(3S)-piperidin-3-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxamide
CID 59821233
[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
tert-butyl 3-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
CID 59821152
5-[6-(2-amino-2-iminoethyl)benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
CID 59821050

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide (CID 68568805) is 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide is COc1cc2ncn(-c3cc(O[C@H](C)c4cccc([N+](=O)[O-])c4Cl)c(C(N)=O)s3)c2cc1OC.
What is the InChIKey of 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
The InChIKey is PWXAQZNVVKKJOG-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19ClN4O6S/c1-11(12-5-4-6-14(20(12)23)27(29)30)33-18-9-19(34-21(18)22(24)28)26-10-25-13-7-16(31-2)17(32-3)8-15(13)26/h4-11H,1-3H3,(H2,24,28)/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide?
3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide has a molecular weight of 502.94 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2-chloro-3-nitrophenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide is sourced from PubChem (CID 68568805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).