2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid

C18H17ClN4O4S — CID 130226383

IUPAC2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl
InChIInChI=1S/C18H17ClN4O4S/c19-11-2-1-9(5-10(11)18(26)27)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-28-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)(H,26,27)/t13-,14-,15+/m1/s1
InChIKeyGBYNZKDYQCRIOF-KFWWJZLASA-N
MW420.88 g/mol
LogP2.20
Rot. Bonds5

About 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid

2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid (PubChem CID 130226383) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid
PubChem CID130226383
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC Name2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl
InChIInChI=1S/C18H17ClN4O4S/c19-11-2-1-9(5-10(11)18(26)27)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-28-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)(H,26,27)/t13-,14-,15+/m1/s1
InChIKeyGBYNZKDYQCRIOF-KFWWJZLASA-N
XLogP2.20
TPSA119.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid (CID 130226383) is 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid is O=C(O)c1cc(CNc2nccn3c([C@@H]4SC[C@@H](O)[C@H]4O)cnc23)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid?
The InChIKey is GBYNZKDYQCRIOF-KFWWJZLASA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c19-11-2-1-9(5-10(11)18(26)27)6-21-16-17-22-7-12(23(17)4-3-20-16)15-14(25)13(24)8-28-15/h1-5,7,13-15,24-25H,6,8H2,(H,20,21)(H,26,27)/t13-,14-,15+/m1/s1.
What are the key properties of 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid?
2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid has a molecular weight of 420.88 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[[3-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 130226383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).