[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C27H27N3OS2 — CID 118127239

IUPAC[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESC=C1CC(c2nc3c(SC)cccc3[nH]2)N(C(=O)c2cc(C)sc2-c2ccc(C)c(C)c2)C1
InChIInChI=1S/C27H27N3OS2/c1-15-11-22(26-28-21-7-6-8-23(32-5)24(21)29-26)30(14-15)27(31)20-13-18(4)33-25(20)19-10-9-16(2)17(3)12-19/h6-10,12-13,22H,1,11,14H2,2-5H3,(H,28,29)
InChIKeyJVZPIDIYRSKRCP-UHFFFAOYSA-N
MW473.67 g/mol
LogP7.08
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 118127239) has the molecular formula C27H27N3OS2 and a molecular weight of 473.67 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID118127239
Molecular FormulaC27H27N3OS2
Molecular Weight473.67 g/mol
Exact Mass473.16
IUPAC Name[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESC=C1CC(c2nc3c(SC)cccc3[nH]2)N(C(=O)c2cc(C)sc2-c2ccc(C)c(C)c2)C1
InChIInChI=1S/C27H27N3OS2/c1-15-11-22(26-28-21-7-6-8-23(32-5)24(21)29-26)30(14-15)27(31)20-13-18(4)33-25(20)19-10-9-16(2)17(3)12-19/h6-10,12-13,22H,1,11,14H2,2-5H3,(H,28,29)
InChIKeyJVZPIDIYRSKRCP-UHFFFAOYSA-N
XLogP7.08
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118127814
[4-(3,4-dimethylphenyl)-2-methylpyrimidin-5-yl]-[2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127093
[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127921
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
CID 118127168
[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 72695300
[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127822
[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 72694787
[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(6-methyl-3-pyrazol-1-yl-2-pyridinyl)methanone
CID 118127123
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118128213
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127611
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118127429
[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
CID 118127984

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 118127239) is [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is C=C1CC(c2nc3c(SC)cccc3[nH]2)N(C(=O)c2cc(C)sc2-c2ccc(C)c(C)c2)C1.
What is the InChIKey of [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JVZPIDIYRSKRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS2/c1-15-11-22(26-28-21-7-6-8-23(32-5)24(21)29-26)30(14-15)27(31)20-13-18(4)33-25(20)19-10-9-16(2)17(3)12-19/h6-10,12-13,22H,1,11,14H2,2-5H3,(H,28,29).
What are the key properties of [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 473.67 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]-[4-methylidene-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).