7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline

C13H12ClNO2S2 — CID 110870031

IUPAC7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccs1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C13H12ClNO2S2/c14-12-4-3-10-5-6-15(9-11(10)8-12)19(16,17)13-2-1-7-18-13/h1-4,7-8H,5-6,9H2
InChIKeyKMAQSWQDZXGHIB-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.15
Rot. Bonds2

About 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline

7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110870031) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID110870031
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1cccs1)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C13H12ClNO2S2/c14-12-4-3-10-5-6-15(9-11(10)8-12)19(16,17)13-2-1-7-18-13/h1-4,7-8H,5-6,9H2
InChIKeyKMAQSWQDZXGHIB-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 110870031) is 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1cccs1)N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KMAQSWQDZXGHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c14-12-4-3-10-5-6-15(9-11(10)8-12)19(16,17)13-2-1-7-18-13/h1-4,7-8H,5-6,9H2.
What are the key properties of 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline?
7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 313.83 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110870031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).