methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate

C22H21N3O2S — CID 139812473

IUPACmethyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate
SMILESCCCn1c(SCc2ccc3ccccc3n2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C22H21N3O2S/c1-3-12-25-20-13-16(21(26)27-2)9-11-19(20)24-22(25)28-14-17-10-8-15-6-4-5-7-18(15)23-17/h4-11,13H,3,12,14H2,1-2H3
InChIKeyCVWRKNBBDUNCGB-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.07
Rot. Bonds6

About methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate

methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate (PubChem CID 139812473) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate
PubChem CID139812473
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Namemethyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate
SMILESCCCn1c(SCc2ccc3ccccc3n2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C22H21N3O2S/c1-3-12-25-20-13-16(21(26)27-2)9-11-19(20)24-22(25)28-14-17-10-8-15-6-4-5-7-18(15)23-17/h4-11,13H,3,12,14H2,1-2H3
InChIKeyCVWRKNBBDUNCGB-UHFFFAOYSA-N
XLogP5.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-benzylsulfanyl-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylate
CID 156856893
methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 16764779
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
methyl 3-[(3-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 20886829
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 46101542
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
4-(1-propylbenzimidazol-2-yl)sulfanylbenzoic acid
CID 102184594
[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133772
ethyl 2-[(3-methoxycarbonylphenyl)methylsulfanyl]-1-(3-propan-2-yloxypropyl)benzimidazole-5-carboxylate
CID 46101776
ethyl 1-(2-methoxyethyl)-2-[(2-methylnaphthalen-1-yl)methylsulfanyl]benzimidazole-5-carboxylate
CID 46101871
methyl 3-butyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 7737955
methyl 3-methyl-2-quinolin-4-ylbenzimidazole-5-carboxylate
CID 139001927

Frequently Asked Questions

What is the IUPAC name of methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate (CID 139812473) is methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate is CCCn1c(SCc2ccc3ccccc3n2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate?
The InChIKey is CVWRKNBBDUNCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-12-25-20-13-16(21(26)27-2)9-11-19(20)24-22(25)28-14-17-10-8-15-6-4-5-7-18(15)23-17/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate?
methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propyl-2-(quinolin-2-ylmethylsulfanyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 139812473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).