4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid

C21H22N2O3S — CID 70277705

IUPAC4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
SMILESCc1cccc2c1C(Cn1c(=O)n(CCCC(=O)O)c3ccccc31)CS2
InChIInChI=1S/C21H22N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,15H,5,10-13H2,1H3,(H,24,25)
InChIKeyOCQMFWFIJDAGIW-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.87
Rot. Bonds6

About 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid

4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid (PubChem CID 70277705) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
PubChem CID70277705
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid
SMILESCc1cccc2c1C(Cn1c(=O)n(CCCC(=O)O)c3ccccc31)CS2
InChIInChI=1S/C21H22N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,15H,5,10-13H2,1H3,(H,24,25)
InChIKeyOCQMFWFIJDAGIW-UHFFFAOYSA-N
XLogP3.87
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid with MolForge

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Related Compounds

4-{3-[(4-Methyl-1-Benzothiophen-3-Yl)methyl]-2-Oxo-2,3-Dihydro-1h-Benzimidazol-1-Yl}butanoic Acid
CID 53249965
3-[3-(4-Methyl-benzo[b]thiophen-3-ylmethyl)-2-oxo-2,3-dihydro-benzimidazol-1-yl]-propionic acid
CID 56666720
3-[3-(1-Benzothiophen-3-ylmethyl)-2-oxobenzimidazol-1-yl]propanoic acid
CID 56683631
4-[3-[(4-Methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoate
CID 72200508
3-[3-(4-Methyl-benzo[b]thiophen-3-ylmethyl)-2-oxo-2,3-dihydro-benzimidazol-1-yl]-pentanedioic acid monomethyl ester
CID 25123548
5-Methyl-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 25123552
3-[3-(4-Methyl-benzo[b]thiophen-3-ylmethyl)-2-oxo-2,3-dihydro-benzimidazol-1-yl]-pentanedioic acid
CID 25123881
3-Methoxy-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 25124206
(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
CID 25124530
3-[3-[(4-Methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]pentanoic acid
CID 25124872
(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 25125213
(3R)-3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-3-phenylpropanoic acid
CID 25125552

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid (CID 70277705) is 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid is Cc1cccc2c1C(Cn1c(=O)n(CCCC(=O)O)c3ccccc31)CS2.
What is the InChIKey of 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
The InChIKey is OCQMFWFIJDAGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,15H,5,10-13H2,1H3,(H,24,25).
What are the key properties of 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid?
4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid has a molecular weight of 382.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methyl-2,3-dihydro-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 70277705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).