2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

C16H17N5O4S2 — CID 10092810

IUPAC2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1ncn[nH]1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C16H17N5O4S2/c1-27(24,25)10-4-5-17-15-12(10)14(26-16-18-8-19-20-16)13-9(7-11(22)23)3-2-6-21(13)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyDAHJMASSBKDCCG-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.06
Rot. Bonds5

About 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 10092810) has the molecular formula C16H17N5O4S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
PubChem CID10092810
Molecular FormulaC16H17N5O4S2
Molecular Weight407.48 g/mol
Exact Mass407.07
IUPAC Name2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1ncn[nH]1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C16H17N5O4S2/c1-27(24,25)10-4-5-17-15-12(10)14(26-16-18-8-19-20-16)13-9(7-11(22)23)3-2-6-21(13)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,22,23)(H,18,19,20)
InChIKeyDAHJMASSBKDCCG-UHFFFAOYSA-N
XLogP2.06
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid with MolForge

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Related Compounds

2-[5-(furan-3-ylsulfanyl)-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10319160
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
3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107112631
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-(3-bromo-1-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)acetic acid
CID 83867630
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-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 114598312
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
CID 107555109
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 8706887

Frequently Asked Questions

What is the IUPAC name of 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The IUPAC name of 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) is 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The canonical SMILES for 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is CS(=O)(=O)c1ccnc2c1c(Sc1ncn[nH]1)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The InChIKey is DAHJMASSBKDCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S2/c1-27(24,25)10-4-5-17-15-12(10)14(26-16-18-8-19-20-16)13-9(7-11(22)23)3-2-6-21(13)15/h4-5,8-9H,2-3,6-7H2,1H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 407.48 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylsulfonyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 10092810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).