6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C24H20N4O2S — CID 122588310

IUPAC6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(-c2nccs2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1
InChIInChI=1S/C24H20N4O2S/c1-30-21-12-16(24-27-8-9-31-24)3-4-18(21)17-11-20(22(25)28-13-17)14-2-5-19-15(10-14)6-7-26-23(19)29/h2-5,8-13H,6-7H2,1H3,(H2,25,28)(H,26,29)
InChIKeyHISUPVQNZBJUNP-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.42
Rot. Bonds4

About 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 122588310) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID122588310
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1cc(-c2nccs2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1
InChIInChI=1S/C24H20N4O2S/c1-30-21-12-16(24-27-8-9-31-24)3-4-18(21)17-11-20(22(25)28-13-17)14-2-5-19-15(10-14)6-7-26-23(19)29/h2-5,8-13H,6-7H2,1H3,(H2,25,28)(H,26,29)
InChIKeyHISUPVQNZBJUNP-UHFFFAOYSA-N
XLogP4.42
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 122588310) is 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is COc1cc(-c2nccs2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1.
What is the InChIKey of 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is HISUPVQNZBJUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-30-21-12-16(24-27-8-9-31-24)3-4-18(21)17-11-20(22(25)28-13-17)14-2-5-19-15(10-14)6-7-26-23(19)29/h2-5,8-13H,6-7H2,1H3,(H2,25,28)(H,26,29).
What are the key properties of 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 428.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[2-methoxy-4-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 122588310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).