2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid

C14H14ClNO2S — CID 143374212

IUPAC2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid
SMILESC/C=C/Sc1c(C)c(CC(=O)O)c2cc(Cl)ccn12
InChIInChI=1S/C14H14ClNO2S/c1-3-6-19-14-9(2)11(8-13(17)18)12-7-10(15)4-5-16(12)14/h3-7H,8H2,1-2H3,(H,17,18)/b6-3+
InChIKeyDNJLLZPIXHKHHG-ZZXKWVIFSA-N
MW295.79 g/mol
LogP4.15
Rot. Bonds4

About 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid

2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid (PubChem CID 143374212) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid
PubChem CID143374212
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid
SMILESC/C=C/Sc1c(C)c(CC(=O)O)c2cc(Cl)ccn12
InChIInChI=1S/C14H14ClNO2S/c1-3-6-19-14-9(2)11(8-13(17)18)12-7-10(15)4-5-16(12)14/h3-7H,8H2,1-2H3,(H,17,18)/b6-3+
InChIKeyDNJLLZPIXHKHHG-ZZXKWVIFSA-N
XLogP4.15
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-chloro-3-methylimidazo[1,5-a]pyridin-1-yl)acetic acid
CID 83869402
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
2-(7-chloroimidazo[1,5-a]pyridin-1-yl)acetic acid
CID 83869395
2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid
CID 2773689
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-(4-chloro-2,3-dimethylphenyl)acetic acid
CID 66771246
2-(4-chloro-2,6-diethylphenyl)acetic acid
CID 66707717
2-[5-chloro-6-fluoro-2-methyl-3-[(2E,4Z)-6-morpholin-4-ylsulfonylhepta-2,4,6-trien-3-yl]sulfanylindolizin-1-yl]acetic acid;propane
CID 143374200
2-[8-chloro-3-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-1,2,3,4-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 70873501
2-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]acetic acid
CID 131283200
2-[6-fluoro-2-methyl-3-(4-pyridin-2-ylphenyl)sulfanylindolizin-1-yl]acetic acid
CID 24991524
2-(6-chloro-1-methylbenzimidazol-2-yl)acetic acid
CID 83849999

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid (CID 143374212) is 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid is C/C=C/Sc1c(C)c(CC(=O)O)c2cc(Cl)ccn12.
What is the InChIKey of 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid?
The InChIKey is DNJLLZPIXHKHHG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-3-6-19-14-9(2)11(8-13(17)18)12-7-10(15)4-5-16(12)14/h3-7H,8H2,1-2H3,(H,17,18)/b6-3+.
What are the key properties of 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid?
2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid has a molecular weight of 295.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-methyl-3-[(E)-prop-1-enyl]sulfanylindolizin-1-yl]acetic acid is sourced from PubChem (CID 143374212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).