2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid

C15H21N3O2S — CID 82940267

IUPAC2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2C(C)CN(C)C
InChIInChI=1S/C15H21N3O2S/c1-10-5-6-13-12(7-10)16-15(21-9-14(19)20)18(13)11(2)8-17(3)4/h5-7,11H,8-9H2,1-4H3,(H,19,20)
InChIKeyVUASOHOVBKZVPG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.64
Rot. Bonds6

About 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 82940267) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID82940267
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2C(C)CN(C)C
InChIInChI=1S/C15H21N3O2S/c1-10-5-6-13-12(7-10)16-15(21-9-14(19)20)18(13)11(2)8-17(3)4/h5-7,11H,8-9H2,1-4H3,(H,19,20)
InChIKeyVUASOHOVBKZVPG-UHFFFAOYSA-N
XLogP2.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 82940270
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661278
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-[5-methyl-1-(1-methylcyclopentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 64689211
2-[2-[(dimethylamino)methyl]-5-methylbenzimidazol-1-yl]butanoic acid
CID 82311003
2-(5-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352164

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 82940267) is 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid is Cc1ccc2c(c1)nc(SCC(=O)O)n2C(C)CN(C)C.
What is the InChIKey of 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VUASOHOVBKZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-5-6-13-12(7-10)16-15(21-9-14(19)20)18(13)11(2)8-17(3)4/h5-7,11H,8-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 307.42 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 82940267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).