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

C20H18Cl2N2O4S2 — CID 10480515

IUPAC2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1cccc(Cl)c1Cl)c1n2CCCC1CC(=O)O
InChIInChI=1S/C20H18Cl2N2O4S2/c1-30(27,28)14-7-8-23-20-16(14)19(29-13-6-2-5-12(21)17(13)22)18-11(10-15(25)26)4-3-9-24(18)20/h2,5-8,11H,3-4,9-10H2,1H3,(H,25,26)
InChIKeyZDZJTARQTIAZKQ-UHFFFAOYSA-N
MW485.41 g/mol
LogP5.25
Rot. Bonds5

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

2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 10480515) has the molecular formula C20H18Cl2N2O4S2 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
PubChem CID10480515
Molecular FormulaC20H18Cl2N2O4S2
Molecular Weight485.41 g/mol
Exact Mass484.01
IUPAC Name2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1cccc(Cl)c1Cl)c1n2CCCC1CC(=O)O
InChIInChI=1S/C20H18Cl2N2O4S2/c1-30(27,28)14-7-8-23-20-16(14)19(29-13-6-2-5-12(21)17(13)22)18-11(10-15(25)26)4-3-9-24(18)20/h2,5-8,11H,3-4,9-10H2,1H3,(H,25,26)
InChIKeyZDZJTARQTIAZKQ-UHFFFAOYSA-N
XLogP5.25
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-Chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 44591457
[5-[(4-Chlorophenyl)thio]-4-(methylsulfonyl)-6,7,8,9-tetrahydropyrido [3,2-b]indolizin-6-yl]acetic acid
CID 9825028
2-(10-(3,4-Dichlorophenylthio)-1-(methylsulfonyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl)acetic acid
CID 10028338
2-[5-(2-Chloro-4-fluorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10073359
2-[5-(2,4-Dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10074101
2-[5-(3,4-Dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10254794
2-[5-(4-Methylphenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10342667
2-[5-(4-Bromophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10345671
2-[5-(4-Chlorophenyl)sulfanyl-4-methylsulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10432190
2-[4-Methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10458032
[4-chloro-1-(4-methanesulfonyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11618107
[1-(2-Chloro-4-methanesulfonyl-benzyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 11618108

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 10480515) is 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is CS(=O)(=O)c1ccnc2c1c(Sc1cccc(Cl)c1Cl)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The InChIKey is ZDZJTARQTIAZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S2/c1-30(27,28)14-7-8-23-20-16(14)19(29-13-6-2-5-12(21)17(13)22)18-11(10-15(25)26)4-3-9-24(18)20/h2,5-8,11H,3-4,9-10H2,1H3,(H,25,26).
What are the key properties of 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 485.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 10480515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).