2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol

C26H23N3OS2 — CID 144621094

IUPAC2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol
SMILESC=C(Nc1ccc(S)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2)cc1
InChIInChI=1S/C26H23N3OS2/c1-18(19-6-9-22(10-7-19)29-14-15-30-17-32-29)28-21-8-11-25(31)24(16-21)26-23-5-3-2-4-20(23)12-13-27-26/h2-13,16,28,31H,1,14-15,17H2
InChIKeyYGDWUFJVFBXSNM-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.72
Rot. Bonds5

About 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol

2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol (PubChem CID 144621094) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol.

Molecular Properties

Compound Name2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol
PubChem CID144621094
Molecular FormulaC26H23N3OS2
Molecular Weight457.62 g/mol
Exact Mass457.13
IUPAC Name2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol
SMILESC=C(Nc1ccc(S)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2)cc1
InChIInChI=1S/C26H23N3OS2/c1-18(19-6-9-22(10-7-19)29-14-15-30-17-32-29)28-21-8-11-25(31)24(16-21)26-23-5-3-2-4-20(23)12-13-27-26/h2-13,16,28,31H,1,14-15,17H2
InChIKeyYGDWUFJVFBXSNM-UHFFFAOYSA-N
XLogP6.72
TPSA37.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118463170
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
4-(1,1-dioxothiazetidin-2-yl)-N-(4-fluoro-3-isoquinolin-1-ylphenyl)benzamide
CID 118462918
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
N-(4-iodo-3-isoquinolin-1-ylphenyl)-1,3-dioxo-2-benzofuran-5-carboxamide
CID 89114220
N-(1,3-benzoxazol-5-yl)-4-(1,3,4-oxathiazinan-4-yl)benzamide;methoxyethane
CID 144621965
2-isoquinolin-1-ylsulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 3789968
4-(diaminomethylideneamino)-3-isoquinolin-1-ylbenzoic acid
CID 23174697

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol?
The IUPAC name of 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol (CID 144621094) is 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol.
What is the SMILES notation for 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol?
The canonical SMILES for 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol is C=C(Nc1ccc(S)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2)cc1.
What is the InChIKey of 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol?
The InChIKey is YGDWUFJVFBXSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3OS2/c1-18(19-6-9-22(10-7-19)29-14-15-30-17-32-29)28-21-8-11-25(31)24(16-21)26-23-5-3-2-4-20(23)12-13-27-26/h2-13,16,28,31H,1,14-15,17H2.
What are the key properties of 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol?
2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol has a molecular weight of 457.62 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-4-[1-[4-(1,3,4-oxathiazinan-4-yl)phenyl]ethenylamino]benzenethiol is sourced from PubChem (CID 144621094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).