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

C21H22N2O4S2 — CID 10342667

IUPAC2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCCC3CC(=O)O)cc1
InChIInChI=1S/C21H22N2O4S2/c1-13-5-7-15(8-6-13)28-20-18-16(29(2,26)27)9-10-22-21(18)23-11-3-4-14(19(20)23)12-17(24)25/h5-10,14H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyOOPPXCLFSYMOMD-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.25
Rot. Bonds5

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

2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 10342667) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
PubChem CID10342667
Molecular FormulaC21H22N2O4S2
Molecular Weight430.55 g/mol
Exact Mass430.10
IUPAC Name2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCCC3CC(=O)O)cc1
InChIInChI=1S/C21H22N2O4S2/c1-13-5-7-15(8-6-13)28-20-18-16(29(2,26)27)9-10-22-21(18)23-11-3-4-14(19(20)23)12-17(24)25/h5-10,14H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyOOPPXCLFSYMOMD-UHFFFAOYSA-N
XLogP4.25
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 10342667) is 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is Cc1ccc(Sc2c3n(c4nccc(S(C)(=O)=O)c24)CCCC3CC(=O)O)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The InChIKey is OOPPXCLFSYMOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-13-5-7-15(8-6-13)28-20-18-16(29(2,26)27)9-10-22-21(18)23-11-3-4-14(19(20)23)12-17(24)25/h5-10,14H,3-4,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 430.55 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 10342667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).