(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone

C14H15Cl2NO3S — CID 97007021

IUPAC(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C([C@H]1CCS(=O)(=O)C1)N1CCc2cc(Cl)cc(Cl)c2C1
InChIInChI=1S/C14H15Cl2NO3S/c15-11-5-9-1-3-17(7-12(9)13(16)6-11)14(18)10-2-4-21(19,20)8-10/h5-6,10H,1-4,7-8H2/t10-/m0/s1
InChIKeyJWCPDRRXFJRDTN-JTQLQIEISA-N
MW348.25 g/mol
LogP2.31
Rot. Bonds1

About (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone

(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone (PubChem CID 97007021) has the molecular formula C14H15Cl2NO3S and a molecular weight of 348.25 g/mol. Its IUPAC name is (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone.

Molecular Properties

Compound Name(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
PubChem CID97007021
Molecular FormulaC14H15Cl2NO3S
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC Name(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
SMILESO=C([C@H]1CCS(=O)(=O)C1)N1CCc2cc(Cl)cc(Cl)c2C1
InChIInChI=1S/C14H15Cl2NO3S/c15-11-5-9-1-3-17(7-12(9)13(16)6-11)14(18)10-2-4-21(19,20)8-10/h5-6,10H,1-4,7-8H2/t10-/m0/s1
InChIKeyJWCPDRRXFJRDTN-JTQLQIEISA-N
XLogP2.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone with MolForge

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Related Compounds

(3-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 110221397
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119340713
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
[4-(3-chlorobenzoyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 119032218
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-2-ylmethanone
CID 119813557
[4-(3-chlorophenyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17419992
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 126443103
1-[3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411232
1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one
CID 100618880
(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120639244
4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
CID 62896081
(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one
CID 119813567

Frequently Asked Questions

What is the IUPAC name of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone?
The IUPAC name of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone (CID 97007021) is (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone.
What is the SMILES notation for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone?
The canonical SMILES for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone is O=C([C@H]1CCS(=O)(=O)C1)N1CCc2cc(Cl)cc(Cl)c2C1.
What is the InChIKey of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone?
The InChIKey is JWCPDRRXFJRDTN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15Cl2NO3S/c15-11-5-9-1-3-17(7-12(9)13(16)6-11)14(18)10-2-4-21(19,20)8-10/h5-6,10H,1-4,7-8H2/t10-/m0/s1.
What are the key properties of (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone?
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone has a molecular weight of 348.25 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone is sourced from PubChem (CID 97007021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).