(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone

C14H12Cl2N2OS — CID 107963575

IUPAC(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone
SMILESNc1cccc2c1CCN(C(=O)c1cc(Cl)sc1Cl)C2
InChIInChI=1S/C14H12Cl2N2OS/c15-12-6-10(13(16)20-12)14(19)18-5-4-9-8(7-18)2-1-3-11(9)17/h1-3,6H,4-5,7,17H2
InChIKeyIWUCQQCDWLDZOS-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.84
Rot. Bonds1

About (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone

(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone (PubChem CID 107963575) has the molecular formula C14H12Cl2N2OS and a molecular weight of 327.24 g/mol. Its IUPAC name is (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone.

Molecular Properties

Compound Name(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone
PubChem CID107963575
Molecular FormulaC14H12Cl2N2OS
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone
SMILESNc1cccc2c1CCN(C(=O)c1cc(Cl)sc1Cl)C2
InChIInChI=1S/C14H12Cl2N2OS/c15-12-6-10(13(16)20-12)14(19)18-5-4-9-8(7-18)2-1-3-11(9)17/h1-3,6H,4-5,7,17H2
InChIKeyIWUCQQCDWLDZOS-UHFFFAOYSA-N
XLogP3.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862189
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-chloro-4-pyridinyl)methanone
CID 66483208
(2,5-dichlorothiophen-3-yl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 42470295
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
CID 114522888
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
CID 89130164
(3-amino-2-chlorophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115930372
(2,5-dichlorothiophen-3-yl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 107962407
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-2-chlorophenyl)methanone
CID 114522724
4-(2,5-dichlorothiophene-3-carbonyl)piperazine-1-sulfonamide
CID 95979713
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 79152246
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-cyclopent-3-en-1-ylmethanone
CID 64766494

Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone?
The IUPAC name of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone (CID 107963575) is (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone.
What is the SMILES notation for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone?
The canonical SMILES for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone is Nc1cccc2c1CCN(C(=O)c1cc(Cl)sc1Cl)C2.
What is the InChIKey of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone?
The InChIKey is IWUCQQCDWLDZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2OS/c15-12-6-10(13(16)20-12)14(19)18-5-4-9-8(7-18)2-1-3-11(9)17/h1-3,6H,4-5,7,17H2.
What are the key properties of (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone?
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone has a molecular weight of 327.24 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dichlorothiophen-3-yl)methanone is sourced from PubChem (CID 107963575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).