3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone

C21H21N3O3S2 — CID 5163063

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
SMILESO=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H21N3O3S2/c25-20(24-10-9-14-3-1-2-4-16(14)11-24)15-5-7-17(8-6-15)22-21-23-18-12-29(26,27)13-19(18)28-21/h1-8,18-19H,9-13H2,(H,22,23)
InChIKeyJWZOHFRLBBVYHC-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.57
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone (PubChem CID 5163063) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
PubChem CID5163063
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
SMILESO=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H21N3O3S2/c25-20(24-10-9-14-3-1-2-4-16(14)11-24)15-5-7-17(8-6-15)22-21-23-18-12-29(26,27)13-19(18)28-21/h1-8,18-19H,9-13H2,(H,22,23)
InChIKeyJWZOHFRLBBVYHC-UHFFFAOYSA-N
XLogP2.57
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone (CID 5163063) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone is O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The InChIKey is JWZOHFRLBBVYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-20(24-10-9-14-3-1-2-4-16(14)11-24)15-5-7-17(8-6-15)22-21-23-18-12-29(26,27)13-19(18)28-21/h1-8,18-19H,9-13H2,(H,22,23).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone has a molecular weight of 427.55 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone is sourced from PubChem (CID 5163063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).