2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide

C18H19N3O2S — CID 70492761

IUPAC2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide
SMILESCCCc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(OC)c1S
InChIInChI=1S/C18H19N3O2S/c1-3-4-10-5-7-12(15(23-2)16(10)24)18-20-13-8-6-11(17(19)22)9-14(13)21-18/h5-9,24H,3-4H2,1-2H3,(H2,19,22)(H,20,21)
InChIKeyYSFOIFWSVVQYMJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.58
Rot. Bonds5

About 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide

2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 70492761) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID70492761
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide
SMILESCCCc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(OC)c1S
InChIInChI=1S/C18H19N3O2S/c1-3-4-10-5-7-12(15(23-2)16(10)24)18-20-13-8-6-11(17(19)22)9-14(13)21-18/h5-9,24H,3-4H2,1-2H3,(H2,19,22)(H,20,21)
InChIKeyYSFOIFWSVVQYMJ-UHFFFAOYSA-N
XLogP3.58
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 70492577
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid
CID 155004174
5-carbamoyl-2-[2-chloro-6-(6-methoxy-1H-benzimidazol-2-yl)phenyl]benzoic acid
CID 155004086
2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate
CID 138618318
2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10113332
2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 70493239
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
2-bromo-3H-benzimidazole-5-carboxamide
CID 130960891
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide (CID 70492761) is 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide is CCCc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(OC)c1S.
What is the InChIKey of 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is YSFOIFWSVVQYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-4-10-5-7-12(15(23-2)16(10)24)18-20-13-8-6-11(17(19)22)9-14(13)21-18/h5-9,24H,3-4H2,1-2H3,(H2,19,22)(H,20,21).
What are the key properties of 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide?
2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 70492761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).