(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H14ClNOS — CID 107020838

IUPAC(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C16H14ClNOS/c17-15-6-5-13(20)9-14(15)16(19)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9,20H,7-8,10H2
InChIKeyBQLAAAIVJAMNMH-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.83
Rot. Bonds1

About (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 107020838) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID107020838
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC Name(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C16H14ClNOS/c17-15-6-5-13(20)9-14(15)16(19)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9,20H,7-8,10H2
InChIKeyBQLAAAIVJAMNMH-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030694
(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030704
[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42534769
(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 17067286
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
(3-chloro-6-hydrazinyl-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62248839
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 2355911
[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 51937265
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35811749
(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
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1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 107020838) is (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(S)ccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BQLAAAIVJAMNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS/c17-15-6-5-13(20)9-14(15)16(19)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9,20H,7-8,10H2.
What are the key properties of (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 303.81 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 107020838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).