2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid

C14H16ClN3O2S — CID 61465053

IUPAC2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCN1CCC(n2c(SCC(=O)O)nc3cc(Cl)ccc32)C1
InChIInChI=1S/C14H16ClN3O2S/c1-17-5-4-10(7-17)18-12-3-2-9(15)6-11(12)16-14(18)21-8-13(19)20/h2-3,6,10H,4-5,7-8H2,1H3,(H,19,20)
InChIKeyFXJBMRMNNDECHJ-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.74
Rot. Bonds4

About 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 61465053) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID61465053
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCN1CCC(n2c(SCC(=O)O)nc3cc(Cl)ccc32)C1
InChIInChI=1S/C14H16ClN3O2S/c1-17-5-4-10(7-17)18-12-3-2-9(15)6-11(12)16-14(18)21-8-13(19)20/h2-3,6,10H,4-5,7-8H2,1H3,(H,19,20)
InChIKeyFXJBMRMNNDECHJ-UHFFFAOYSA-N
XLogP2.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 61465053) is 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid is CN1CCC(n2c(SCC(=O)O)nc3cc(Cl)ccc32)C1.
What is the InChIKey of 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is FXJBMRMNNDECHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-17-5-4-10(7-17)18-12-3-2-9(15)6-11(12)16-14(18)21-8-13(19)20/h2-3,6,10H,4-5,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 325.82 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 61465053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).