methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate

C25H31ClN4O3S — CID 71600787

IUPACmethyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2Cl)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H31ClN4O3S/c1-4-5-6-14-30-21-12-11-17(24(31)33-3)16-20(21)28-23(30)18-9-7-10-19(22(18)26)29-25(34)27-13-8-15-32-2/h7,9-12,16H,4-6,8,13-15H2,1-3H3,(H2,27,29,34)
InChIKeyZGSBIEPCCKUQHN-UHFFFAOYSA-N
MW503.07 g/mol
LogP5.66
Rot. Bonds11

About methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate

methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate (PubChem CID 71600787) has the molecular formula C25H31ClN4O3S and a molecular weight of 503.07 g/mol. Its IUPAC name is methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
PubChem CID71600787
Molecular FormulaC25H31ClN4O3S
Molecular Weight503.07 g/mol
Exact Mass502.18
IUPAC Namemethyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
SMILESCCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2Cl)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H31ClN4O3S/c1-4-5-6-14-30-21-12-11-17(24(31)33-3)16-20(21)28-23(30)18-9-7-10-19(22(18)26)29-25(34)27-13-8-15-32-2/h7,9-12,16H,4-6,8,13-15H2,1-3H3,(H2,27,29,34)
InChIKeyZGSBIEPCCKUQHN-UHFFFAOYSA-N
XLogP5.66
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.07
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(3-methylbutylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate
CID 51348928
methyl 2-[2-(butylamino)-3-(2-phenylethylcarbamothioylamino)phenyl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-butyl-2-[3-butyl-2-(butylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(2-hydroxyphenyl)-3-(2-methylpropyl)benzimidazol-4-yl]benzimidazole-5-carboxylate;methyl 2-[2-(3-methoxypropylamino)-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate;methyl 2-[3-(3-methoxypropylcarbamothioylamino)-2-(pentylamino)phenyl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 159302542
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
CID 102293330
methyl 2-(3-amino-2-chlorophenyl)-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 71601280
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 1-(3-methoxypropyl)-2-[3-(3-methylbutyl)-2-(2-phenylethylamino)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217254
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)-1,2-dihydrobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348494
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate
CID 58217200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate (CID 71600787) is methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate is CCCCCn1c(-c2cccc(NC(=S)NCCCOC)c2Cl)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate?
The InChIKey is ZGSBIEPCCKUQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3S/c1-4-5-6-14-30-21-12-11-17(24(31)33-3)16-20(21)28-23(30)18-9-7-10-19(22(18)26)29-25(34)27-13-8-15-32-2/h7,9-12,16H,4-6,8,13-15H2,1-3H3,(H2,27,29,34).
What are the key properties of methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate?
methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate has a molecular weight of 503.07 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-3-(3-methoxypropylcarbamothioylamino)phenyl]-1-pentylbenzimidazole-5-carboxylate is sourced from PubChem (CID 71600787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).