8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride

C57H44Cl2N14O2S4 — CID 159794404

IUPAC8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride
SMILESC.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(N)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(N=C=S)c3)c2c(=O)n1-c1ccccc1.S=C(Cl)Cl
InChIInChI=1S/C28H19N7OS2.C27H21N7OS.CCl2S.CH4/c1-17(34-26-25-27(31-14-30-26)38-16-33-25)23-11-18-6-5-9-22(19-10-20(32-15-37)13-29-12-19)24(18)28(36)35(23)21-7-3-2-4-8-21;1-16(33-25-24-26(31-14-30-25)36-15-32-24)22-11-17-6-5-9-21(18-10-19(28)13-29-12-18)23(17)27(35)34(22)20-7-3-2-4-8-20;2-1(3)4;/h2-14,16-17H,1H3,(H,30,31,34);2-16H,28H2,1H3,(H,30,31,33);;1H4/t17-;16-;;/m00../s1
InChIKeyNIZFMXIRPDJLSB-STHJAJQZSA-N
MW1156.25 g/mol
LogP13.95
Rot. Bonds11

About 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride

8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride (PubChem CID 159794404) has the molecular formula C57H44Cl2N14O2S4 and a molecular weight of 1156.25 g/mol. Its IUPAC name is 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride.

Molecular Properties

Compound Name8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride
PubChem CID159794404
Molecular FormulaC57H44Cl2N14O2S4
Molecular Weight1156.25 g/mol
Exact Mass1154.20
IUPAC Name8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride
SMILESC.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(N)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(N=C=S)c3)c2c(=O)n1-c1ccccc1.S=C(Cl)Cl
InChIInChI=1S/C28H19N7OS2.C27H21N7OS.CCl2S.CH4/c1-17(34-26-25-27(31-14-30-26)38-16-33-25)23-11-18-6-5-9-22(19-10-20(32-15-37)13-29-12-19)24(18)28(36)35(23)21-7-3-2-4-8-21;1-16(33-25-24-26(31-14-30-25)36-15-32-24)22-11-17-6-5-9-21(18-10-19(28)13-29-12-18)23(17)27(35)34(22)20-7-3-2-4-8-20;2-1(3)4;/h2-14,16-17H,1H3,(H,30,31,34);2-16H,28H2,1H3,(H,30,31,33);;1H4/t17-;16-;;/m00../s1
InChIKeyNIZFMXIRPDJLSB-STHJAJQZSA-N
XLogP13.95
TPSA209.56 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.25
LogP ≤ 513.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride with MolForge

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Related Compounds

8-(5-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235801
2-phenyl-8-pyridin-4-yl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043962
8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044005
8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044017
8-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043991
8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044013
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477
8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235926
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 78043144
2-phenyl-8-(1-propan-2-ylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241456
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235900
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(dimethylamino)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123343375

Frequently Asked Questions

What is the IUPAC name of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride?
The IUPAC name of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride (CID 159794404) is 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride.
What is the SMILES notation for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride?
The canonical SMILES for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride is C.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(N)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cncc(N=C=S)c3)c2c(=O)n1-c1ccccc1.S=C(Cl)Cl.
What is the InChIKey of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride?
The InChIKey is NIZFMXIRPDJLSB-STHJAJQZSA-N. The full InChI is InChI=1S/C28H19N7OS2.C27H21N7OS.CCl2S.CH4/c1-17(34-26-25-27(31-14-30-26)38-16-33-25)23-11-18-6-5-9-22(19-10-20(32-15-37)13-29-12-19)24(18)28(36)35(23)21-7-3-2-4-8-21;1-16(33-25-24-26(31-14-30-25)36-15-32-24)22-11-17-6-5-9-21(18-10-19(28)13-29-12-18)23(17)27(35)34(22)20-7-3-2-4-8-20;2-1(3)4;/h2-14,16-17H,1H3,(H,30,31,34);2-16H,28H2,1H3,(H,30,31,33);;1H4/t17-;16-;;/m00../s1.
What are the key properties of 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride?
8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride has a molecular weight of 1156.25 g/mol, XLogP of 13.95, 11 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-amino-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(5-isothiocyanato-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;methane;thiocarbonyl dichloride is sourced from PubChem (CID 159794404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).