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

C18H18N2O5S2 — CID 10319160

IUPAC2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1ccoc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C18H18N2O5S2/c1-27(23,24)13-4-6-19-18-15(13)17(26-12-5-8-25-10-12)16-11(9-14(21)22)3-2-7-20(16)18/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,21,22)
InChIKeyVBEMAXHOOXOCEG-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.54
Rot. Bonds5

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

2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 10319160) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
PubChem CID10319160
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1ccoc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C18H18N2O5S2/c1-27(23,24)13-4-6-19-18-15(13)17(26-12-5-8-25-10-12)16-11(9-14(21)22)3-2-7-20(16)18/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,21,22)
InChIKeyVBEMAXHOOXOCEG-UHFFFAOYSA-N
XLogP3.54
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10092810
2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10074101
2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 58120294
2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 44591806
2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
CID 10410349
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59252686
2-(3-bromo-1-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)acetic acid
CID 83867630
2-[5-(3,4-dichlorophenyl)sulfanyl-7,8-dihydro-6H-pyrido[4,3-e]pyrrolizin-6-yl]acetic acid
CID 44591458
2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 114598312
2-[7-methyl-3-(2-methylcyclopentyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79277603
4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizine
CID 141206981

Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The IUPAC name of 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 10319160) is 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The canonical SMILES for 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is CS(=O)(=O)c1ccnc2c1c(Sc1ccoc1)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The InChIKey is VBEMAXHOOXOCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-27(23,24)13-4-6-19-18-15(13)17(26-12-5-8-25-10-12)16-11(9-14(21)22)3-2-7-20(16)18/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,21,22).
What are the key properties of 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 406.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 10319160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).