(2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide

C24H23ClN6O2S — CID 155478725

IUPAC(2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide
SMILESCN1CC/C(=C/C(=O)Nc2cc3cc(-c4cnccc4Cl)cc(N)c3cn2)CCC(=O)NC1=S
InChIInChI=1S/C24H23ClN6O2S/c1-31-7-5-14(2-3-22(32)30-24(31)34)8-23(33)29-21-11-16-9-15(10-20(26)18(16)13-28-21)17-12-27-6-4-19(17)25/h4,6,8-13H,2-3,5,7,26H2,1H3,(H,28,29,33)(H,30,32,34)/b14-8+
InChIKeyKGVCIASOHSFMLU-RIYZIHGNSA-N
MW495.01 g/mol
LogP3.91
Rot. Bonds3

About (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide

(2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide (PubChem CID 155478725) has the molecular formula C24H23ClN6O2S and a molecular weight of 495.01 g/mol. Its IUPAC name is (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide.

Molecular Properties

Compound Name(2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide
PubChem CID155478725
Molecular FormulaC24H23ClN6O2S
Molecular Weight495.01 g/mol
Exact Mass494.13
IUPAC Name(2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide
SMILESCN1CC/C(=C/C(=O)Nc2cc3cc(-c4cnccc4Cl)cc(N)c3cn2)CCC(=O)NC1=S
InChIInChI=1S/C24H23ClN6O2S/c1-31-7-5-14(2-3-22(32)30-24(31)34)8-23(33)29-21-11-16-9-15(10-20(26)18(16)13-28-21)17-12-27-6-4-19(17)25/h4,6,8-13H,2-3,5,7,26H2,1H3,(H,28,29,33)(H,30,32,34)/b14-8+
InChIKeyKGVCIASOHSFMLU-RIYZIHGNSA-N
XLogP3.91
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.01
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide?
The IUPAC name of (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide (CID 155478725) is (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide.
What is the SMILES notation for (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide?
The canonical SMILES for (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide is CN1CC/C(=C/C(=O)Nc2cc3cc(-c4cnccc4Cl)cc(N)c3cn2)CCC(=O)NC1=S.
What is the InChIKey of (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide?
The InChIKey is KGVCIASOHSFMLU-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H23ClN6O2S/c1-31-7-5-14(2-3-22(32)30-24(31)34)8-23(33)29-21-11-16-9-15(10-20(26)18(16)13-28-21)17-12-27-6-4-19(17)25/h4,6,8-13H,2-3,5,7,26H2,1H3,(H,28,29,33)(H,30,32,34)/b14-8+.
What are the key properties of (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide?
(2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide has a molecular weight of 495.01 g/mol, XLogP of 3.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[8-amino-6-(4-chloro-3-pyridinyl)isoquinolin-3-yl]-2-(3-methyl-9-oxo-2-sulfanylidene-1,3-diazonan-6-ylidene)acetamide is sourced from PubChem (CID 155478725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).