2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid

C13H14ClN3O3S — CID 115470270

IUPAC2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCNC(=O)CCn1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClN3O3S/c1-15-11(18)4-5-17-10-6-8(14)2-3-9(10)16-13(17)21-7-12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyYQNRGOLATJHXSD-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.00
Rot. Bonds6

About 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid

2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115470270) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
PubChem CID115470270
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCNC(=O)CCn1c(SCC(=O)O)nc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClN3O3S/c1-15-11(18)4-5-17-10-6-8(14)2-3-9(10)16-13(17)21-7-12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyYQNRGOLATJHXSD-UHFFFAOYSA-N
XLogP2.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470259
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79292908
2-[6-chloro-1-(2-methoxy-2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763111
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-(6-chloro-1-pentan-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470232
2-[6-chloro-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470265
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43659809
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid (CID 115470270) is 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid is CNC(=O)CCn1c(SCC(=O)O)nc2ccc(Cl)cc21.
What is the InChIKey of 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is YQNRGOLATJHXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-15-11(18)4-5-17-10-6-8(14)2-3-9(10)16-13(17)21-7-12(19)20/h2-3,6H,4-5,7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid?
2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 327.79 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[3-(methylamino)-3-oxopropyl]benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115470270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).