methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate

C26H21ClN4O4S — CID 68574400

IUPACmethyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(/N=N/C4=CCOC=C4)ccc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C26H21ClN4O4S/c1-16(19-5-3-4-6-20(19)27)35-23-14-24(36-25(23)26(32)33-2)31-15-28-21-13-18(7-8-22(21)31)30-29-17-9-11-34-12-10-17/h3-11,13-16H,12H2,1-2H3/b30-29+/t16-/m1/s1
InChIKeyNRMUQRWXXKQKOQ-VLLOUWKNSA-N
MW521.00 g/mol
LogP7.18
Rot. Bonds7

About methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate

methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate (PubChem CID 68574400) has the molecular formula C26H21ClN4O4S and a molecular weight of 521.00 g/mol. Its IUPAC name is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate
PubChem CID68574400
Molecular FormulaC26H21ClN4O4S
Molecular Weight521.00 g/mol
Exact Mass520.10
IUPAC Namemethyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cc(/N=N/C4=CCOC=C4)ccc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C26H21ClN4O4S/c1-16(19-5-3-4-6-20(19)27)35-23-14-24(36-25(23)26(32)33-2)31-15-28-21-13-18(7-8-22(21)31)30-29-17-9-11-34-12-10-17/h3-11,13-16H,12H2,1-2H3/b30-29+/t16-/m1/s1
InChIKeyNRMUQRWXXKQKOQ-VLLOUWKNSA-N
XLogP7.18
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.00
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 69094517
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821142
methyl 5-[6-(chloromethyl)benzimidazol-1-yl]-3-[1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 76582596
methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 68766276
methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
CID 59821230
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-(piperazin-1-ylmethyl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821045
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-imidazol-1-ylthiophene-2-carboxylate
CID 59553958
2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate
CID 69274479
methyl 3-[1-(2-chloro-5-methylphenyl)ethoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxylate
CID 143592286
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)benzimidazol-1-yl]thiophene-2-carboxylic acid
CID 69273241
tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
CID 59821051
methyl 3-[1-(2-chloro-3-hydroxyphenyl)ethoxy]-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 71147666

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate (CID 68574400) is methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(/N=N/C4=CCOC=C4)ccc32)cc1O[C@H](C)c1ccccc1Cl.
What is the InChIKey of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate?
The InChIKey is NRMUQRWXXKQKOQ-VLLOUWKNSA-N. The full InChI is InChI=1S/C26H21ClN4O4S/c1-16(19-5-3-4-6-20(19)27)35-23-14-24(36-25(23)26(32)33-2)31-15-28-21-13-18(7-8-22(21)31)30-29-17-9-11-34-12-10-17/h3-11,13-16H,12H2,1-2H3/b30-29+/t16-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate?
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate has a molecular weight of 521.00 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(2H-pyran-4-yldiazenyl)benzimidazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 68574400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).