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

C31H24N4O4S — CID 71241450

IUPAC2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C(=O)O
InChIInChI=1S/C31H24N4O4S/c1-18(34-29-28-26(13-14-32-29)40-17-33-28)24-15-20-7-6-10-22(19-11-12-23(31(37)38)25(16-19)39-2)27(20)30(36)35(24)21-8-4-3-5-9-21/h3-18H,1-2H3,(H,32,34)(H,37,38)/t18-/m0/s1
InChIKeyYXPDPAAOWKELLB-SFHVURJKSA-N
MW548.62 g/mol
LogP6.54
Rot. Bonds7

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

2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid (PubChem CID 71241450) has the molecular formula C31H24N4O4S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-methoxy-4-[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 Name2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid
PubChem CID71241450
Molecular FormulaC31H24N4O4S
Molecular Weight548.62 g/mol
Exact Mass548.15
IUPAC Name2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C(=O)O
InChIInChI=1S/C31H24N4O4S/c1-18(34-29-28-26(13-14-32-29)40-17-33-28)24-15-20-7-6-10-22(19-11-12-23(31(37)38)25(16-19)39-2)27(20)30(36)35(24)21-8-4-3-5-9-21/h3-18H,1-2H3,(H,32,34)(H,37,38)/t18-/m0/s1
InChIKeyYXPDPAAOWKELLB-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 2-methoxy-4-[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 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid (CID 71241450) is 2-methoxy-4-[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 2-methoxy-4-[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 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid is COc1cc(-c2cccc3cc([C@H](C)Nc4nccc5scnc45)n(-c4ccccc4)c(=O)c23)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[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 YXPDPAAOWKELLB-SFHVURJKSA-N. The full InChI is InChI=1S/C31H24N4O4S/c1-18(34-29-28-26(13-14-32-29)40-17-33-28)24-15-20-7-6-10-22(19-11-12-23(31(37)38)25(16-19)39-2)27(20)30(36)35(24)21-8-4-3-5-9-21/h3-18H,1-2H3,(H,32,34)(H,37,38)/t18-/m0/s1.
What are the key properties of 2-methoxy-4-[1-oxo-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-8-yl]benzoic acid?
2-methoxy-4-[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 2-methoxy-4-[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 71241450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).