6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one

C114H96N20O7S5 — CID 159111123

About 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 159111123) has the molecular formula C114H96N20O7S5 and a molecular weight of 2018.49 g/mol. Its IUPAC name is 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 159111123
• Molecular Formula: C114H96N20O7S5
• Molecular Weight: 2018.49 g/mol
• Exact Mass: 2016.64
• IUPAC Name: 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: C=S(=O)(Nc1cccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1)C1CC1.COc1cc(-c2nccs2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1.Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c2scnc12.Nc1ncc(-c2cccc(-c3nccs3)c2)cc1-c1ccc2c(c1)CCNC2=O.Nc1ncc(-c2cncc3ccsc23)cc1-c1ccc2c(c1)CCNC2=O
• InChI: InChI=1S/C24H20N4O2S.C24H24N4O2S.C23H18N4OS.C22H18N4OS.C21H16N4OS/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;1-31(30,20-6-7-20)28-19-4-2-3-15(12-19)18-13-22(23(25)27-14-18)16-5-8-21-17(11-16)9-10-26-24(21)29;24-21-20(15-4-5-19-16(11-15)6-7-25-22(19)28)12-18(13-27-21)14-2-1-3-17(10-14)23-26-8-9-29-23;1-12-2-4-16(20-19(12)26-11-28-20)15-9-18(21(23)25-10-15)13-3-5-17-14(8-13)6-7-24-22(17)27;22-20-17(12-1-2-16-13(7-12)3-5-24-21(16)26)8-15(10-25-20)18-11-23-9-14-4-6-27-19(14)18/h2-5,8-13H,6-7H2,1H3,(H2,25,28)(H,26,29);2-5,8,11-14,20H,1,6-7,9-10H2,(H2,25,27)(H,26,29)(H,28,30);1-5,8-13H,6-7H2,(H2,24,27)(H,25,28);2-5,8-11H,6-7H2,1H3,(H2,23,25)(H,24,27);1-2,4,6-11H,3,5H2,(H2,22,25)(H,24,26)
• InChIKey: KEMSTLYMOLWTIF-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 429.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.49
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 159111123) is 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one is C=S(=O)(Nc1cccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c1)C1CC1.COc1cc(-c2nccs2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1.Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c2scnc12.Nc1ncc(-c2cccc(-c3nccs3)c2)cc1-c1ccc2c(c1)CCNC2=O.Nc1ncc(-c2cncc3ccsc23)cc1-c1ccc2c(c1)CCNC2=O.

What is the InChIKey of 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is KEMSTLYMOLWTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S.C24H24N4O2S.C23H18N4OS.C22H18N4OS.C21H16N4OS/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;1-31(30,20-6-7-20)28-19-4-2-3-15(12-19)18-13-22(23(25)27-14-18)16-5-8-21-17(11-16)9-10-26-24(21)29;24-21-20(15-4-5-19-16(11-15)6-7-25-22(19)28)12-18(13-27-21)14-2-1-3-17(10-14)23-26-8-9-29-23;1-12-2-4-16(20-19(12)26-11-28-20)15-9-18(21(23)25-10-15)13-3-5-17-14(8-13)6-7-24-22(17)27;22-20-17(12-1-2-16-13(7-12)3-5-24-21(16)26)8-15(10-25-20)18-11-23-9-14-4-6-27-19(14)18/h2-5,8-13H,6-7H2,1H3,(H2,25,28)(H,26,29);2-5,8,11-14,20H,1,6-7,9-10H2,(H2,25,27)(H,26,29)(H,28,30);1-5,8-13H,6-7H2,(H2,24,27)(H,25,28);2-5,8-11H,6-7H2,1H3,(H2,23,25)(H,24,27);1-2,4,6-11H,3,5H2,(H2,22,25)(H,24,26).

What are the key properties of 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 2018.49 g/mol, XLogP of 20.41, 16 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[3-[(cyclopropyl-methylidene-oxo-λ6-sulfanyl)amino]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;6-[2-amino-5-(4-methyl-1,3-benzothiazol-7-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[2-amino-5-[3-(1,3-thiazol-2-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one;6-(2-amino-5-thieno[3,2-c]pyridin-7-yl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 159111123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).