2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

C19H22N3O4S+ — CID 3301678

IUPAC2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)cc(OC)c1OC
InChIInChI=1S/C19H21N3O4S/c1-22-14-8-6-5-7-13(14)21-19(22)27-11-17(23)20-12-9-15(24-2)18(26-4)16(10-12)25-3/h5-10H,11H2,1-4H3,(H,20,23)/p+1
InChIKeyBPGWHKMUDJBGBU-UHFFFAOYSA-O
MW388.47 g/mol
LogP2.75
Rot. Bonds7

About 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 3301678) has the molecular formula C19H22N3O4S+ and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID3301678
Molecular FormulaC19H22N3O4S+
Molecular Weight388.47 g/mol
Exact Mass388.13
IUPAC Name2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)cc(OC)c1OC
InChIInChI=1S/C19H21N3O4S/c1-22-14-8-6-5-7-13(14)21-19(22)27-11-17(23)20-12-9-15(24-2)18(26-4)16(10-12)25-3/h5-10H,11H2,1-4H3,(H,20,23)/p+1
InChIKeyBPGWHKMUDJBGBU-UHFFFAOYSA-O
XLogP2.75
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3908814
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4560480
N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3544867
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6415776
2-pyrimidin-2-ylsulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2592805
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4563019
N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3456400
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 4538405
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3389958
N-(4-fluorophenyl)-2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetamide
CID 24536642
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 135609448
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
CID 115569395

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 3301678) is 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2[nH]c3ccccc3[n+]2C)cc(OC)c1OC.
What is the InChIKey of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is BPGWHKMUDJBGBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O4S/c1-22-14-8-6-5-7-13(14)21-19(22)27-11-17(23)20-12-9-15(24-2)18(26-4)16(10-12)25-3/h5-10H,11H2,1-4H3,(H,20,23)/p+1.
What are the key properties of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 388.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 3301678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).