2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

C21H22N2O2S — CID 58120294

IUPAC2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCc1ccc(Sc2c3n(c4nccc(C)c24)CCCC3CC(=O)O)cc1
InChIInChI=1S/C21H22N2O2S/c1-13-5-7-16(8-6-13)26-20-18-14(2)9-10-22-21(18)23-11-3-4-15(19(20)23)12-17(24)25/h5-10,15H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyWDQYNKVARHYUEC-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.16
Rot. Bonds4

About 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 58120294) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
PubChem CID58120294
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCc1ccc(Sc2c3n(c4nccc(C)c24)CCCC3CC(=O)O)cc1
InChIInChI=1S/C21H22N2O2S/c1-13-5-7-16(8-6-13)26-20-18-14(2)9-10-22-21(18)23-11-3-4-15(19(20)23)12-17(24)25/h5-10,15H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyWDQYNKVARHYUEC-UHFFFAOYSA-N
XLogP5.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The IUPAC name of 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 58120294) is 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is Cc1ccc(Sc2c3n(c4nccc(C)c24)CCCC3CC(=O)O)cc1.
What is the InChIKey of 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The InChIKey is WDQYNKVARHYUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13-5-7-16(8-6-13)26-20-18-14(2)9-10-22-21(18)23-11-3-4-15(19(20)23)12-17(24)25/h5-10,15H,3-4,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 366.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 58120294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).