2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid

C14H18ClN3O2S — CID 62640374

IUPAC2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCCN(C)CCn1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C14H18ClN3O2S/c1-3-17(2)6-7-18-12-5-4-10(15)8-11(12)16-14(18)21-9-13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyNWFJKXSDYRFISN-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.82
Rot. Bonds7

About 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid

2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 62640374) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
PubChem CID62640374
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCCN(C)CCn1c(SCC(=O)O)nc2cc(Cl)ccc21
InChIInChI=1S/C14H18ClN3O2S/c1-3-17(2)6-7-18-12-5-4-10(15)8-11(12)16-14(18)21-9-13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20)
InChIKeyNWFJKXSDYRFISN-UHFFFAOYSA-N
XLogP2.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43659809
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-[6-chloro-1-(2-methylsulfanylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113316139
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetic acid
CID 7174443
2-(6-chloro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470221
2-[6-chloro-1-(2-methylsulfonylethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470259
2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid (CID 62640374) is 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid is CCN(C)CCn1c(SCC(=O)O)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is NWFJKXSDYRFISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-3-17(2)6-7-18-12-5-4-10(15)8-11(12)16-14(18)21-9-13(19)20/h4-5,8H,3,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid?
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 327.84 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62640374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).