8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C27H20N4O2S — CID 71241471

IUPAC8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3ccoc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20N4O2S/c1-17(30-26-25-23(10-12-28-26)34-16-29-25)22-14-18-6-5-9-21(19-11-13-33-15-19)24(18)27(32)31(22)20-7-3-2-4-8-20/h2-17H,1H3,(H,28,30)/t17-/m0/s1
InChIKeyHNEBTOFASAOVQY-KRWDZBQOSA-N
MW464.55 g/mol
LogP6.43
Rot. Bonds5

About 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71241471) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID71241471
Molecular FormulaC27H20N4O2S
Molecular Weight464.55 g/mol
Exact Mass464.13
IUPAC Name8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3ccoc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20N4O2S/c1-17(30-26-25-23(10-12-28-26)34-16-29-25)22-14-18-6-5-9-21(19-11-13-33-15-19)24(18)27(32)31(22)20-7-3-2-4-8-20/h2-17H,1H3,(H,28,30)/t17-/m0/s1
InChIKeyHNEBTOFASAOVQY-KRWDZBQOSA-N
XLogP6.43
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 71241471) is 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3ccoc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is HNEBTOFASAOVQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H20N4O2S/c1-17(30-26-25-23(10-12-28-26)34-16-29-25)22-14-18-6-5-9-21(19-11-13-33-15-19)24(18)27(32)31(22)20-7-3-2-4-8-20/h2-17H,1H3,(H,28,30)/t17-/m0/s1.
What are the key properties of 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 464.55 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-3-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71241471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).