2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine

C13H12Cl2N2O2S2 — CID 114523736

IUPAC2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(S(=O)(=O)c1cc(Cl)sc1Cl)CC2
InChIInChI=1S/C13H12Cl2N2O2S2/c14-12-6-11(13(15)20-12)21(18,19)17-5-4-8-2-1-3-10(16)9(8)7-17/h1-3,6H,4-5,7,16H2
InChIKeyPGTNULOFTGKXNN-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.38
Rot. Bonds2

About 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine

2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114523736) has the molecular formula C13H12Cl2N2O2S2 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114523736
Molecular FormulaC13H12Cl2N2O2S2
Molecular Weight363.29 g/mol
Exact Mass361.97
IUPAC Name2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(S(=O)(=O)c1cc(Cl)sc1Cl)CC2
InChIInChI=1S/C13H12Cl2N2O2S2/c14-12-6-11(13(15)20-12)21(18,19)17-5-4-8-2-1-3-10(16)9(8)7-17/h1-3,6H,4-5,7,16H2
InChIKeyPGTNULOFTGKXNN-UHFFFAOYSA-N
XLogP3.38
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523604
2-(2,5-dichlorothiophen-3-yl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 3551628
1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidine
CID 2805365
2-pyridin-3-ylsulfonyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523706
2-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114523766
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107963575
1-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine
CID 43344137
1-(2,5-dichlorothiophen-3-yl)sulfonylpiperazine;hydrochloride
CID 46743477
[1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-4-yl]methanamine
CID 43605263
1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidin-4-ol
CID 43502793
2-(5-bromo-4-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 79998142
(3R)-1-(2,5-dichlorothiophen-3-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962586

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine (CID 114523736) is 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(S(=O)(=O)c1cc(Cl)sc1Cl)CC2.
What is the InChIKey of 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is PGTNULOFTGKXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S2/c14-12-6-11(13(15)20-12)21(18,19)17-5-4-8-2-1-3-10(16)9(8)7-17/h1-3,6H,4-5,7,16H2.
What are the key properties of 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine?
2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 363.29 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorothiophen-3-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114523736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).