3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid

C31H24N4O4S — CID 118344673

IUPAC3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)c1
InChIInChI=1S/C31H24N4O4S/c1-18(34-29-28-26(11-12-32-29)40-17-33-28)25-16-19-7-6-10-24(20-13-21(31(37)38)15-23(14-20)39-2)27(19)30(36)35(25)22-8-4-3-5-9-22/h3-18H,1-2H3,(H,32,34)(H,37,38)/t18-/m0/s1
InChIKeyLURJVJOTQZQJOI-SFHVURJKSA-N
MW548.62 g/mol
LogP6.54
Rot. Bonds7

About 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid

3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid (PubChem CID 118344673) has the molecular formula C31H24N4O4S and a molecular weight of 548.62 g/mol. Its IUPAC name is 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid
PubChem CID118344673
Molecular FormulaC31H24N4O4S
Molecular Weight548.62 g/mol
Exact Mass548.15
IUPAC Name3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid
SMILESCOc1cc(C(=O)O)cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)c1
InChIInChI=1S/C31H24N4O4S/c1-18(34-29-28-26(11-12-32-29)40-17-33-28)25-16-19-7-6-10-24(20-13-21(31(37)38)15-23(14-20)39-2)27(19)30(36)35(25)22-8-4-3-5-9-22/h3-18H,1-2H3,(H,32,34)(H,37,38)/t18-/m0/s1
InChIKeyLURJVJOTQZQJOI-SFHVURJKSA-N
XLogP6.54
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid?
The IUPAC name of 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid (CID 118344673) is 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid.
What is the SMILES notation for 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid?
The canonical SMILES for 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid is COc1cc(C(=O)O)cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)c1.
What is the InChIKey of 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid?
The InChIKey is LURJVJOTQZQJOI-SFHVURJKSA-N. The full InChI is InChI=1S/C31H24N4O4S/c1-18(34-29-28-26(11-12-32-29)40-17-33-28)25-16-19-7-6-10-24(20-13-21(31(37)38)15-23(14-20)39-2)27(19)30(36)35(25)22-8-4-3-5-9-22/h3-18H,1-2H3,(H,32,34)(H,37,38)/t18-/m0/s1.
What are the key properties of 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid?
3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid has a molecular weight of 548.62 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid is sourced from PubChem (CID 118344673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).