7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

C14H14ClNO2S2 — CID 110870032

IUPAC7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)s1
InChIInChI=1S/C14H14ClNO2S2/c1-10-2-5-14(19-10)20(17,18)16-7-6-11-3-4-13(15)8-12(11)9-16/h2-5,8H,6-7,9H2,1H3
InChIKeyAKWGJBACSHVFKS-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.46
Rot. Bonds2

About 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110870032) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID110870032
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)s1
InChIInChI=1S/C14H14ClNO2S2/c1-10-2-5-14(19-10)20(17,18)16-7-6-11-3-4-13(15)8-12(11)9-16/h2-5,8H,6-7,9H2,1H3
InChIKeyAKWGJBACSHVFKS-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 110870032) is 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)s1.
What is the InChIKey of 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is AKWGJBACSHVFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c1-10-2-5-14(19-10)20(17,18)16-7-6-11-3-4-13(15)8-12(11)9-16/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.86 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110870032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).