2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

C13H12ClNO2S2 — CID 1228698

IUPAC2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIInChI=1S/C13H12ClNO2S2/c14-12-5-6-13(18-12)19(16,17)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2
InChIKeyRPDURMVUWGYUCX-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.15
Rot. Bonds2

About 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 1228698) has the molecular formula C13H12ClNO2S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID1228698
Molecular FormulaC13H12ClNO2S2
Molecular Weight313.83 g/mol
Exact Mass313.00
IUPAC Name2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIInChI=1S/C13H12ClNO2S2/c14-12-5-6-13(18-12)19(16,17)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2
InChIKeyRPDURMVUWGYUCX-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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Related Compounds

4-Benzyl-1-[(5-chloro-2-thienyl)sulfonyl]piperidine
CID 2943089
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 694184
2-[(5-Bromo-2-thienyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 1282336
1-Benzyl-4-[(5-chlorothien-2-yl)sulfonyl]piperazine
CID 2823175
1-(5-Chlorothiophen-2-yl)sulfonyl-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 4850106
5-Chloro-2-{[4-(2-phenylethyl)piperazinyl]sulfonyl}thiophene
CID 6464314
1-[(5-Chloro-2-thienyl)sulfonyl]-4-(2-methylbenzyl)piperazine
CID 6469560
4-Benzhydryl-1-(5-chlorothiophen-2-yl)sulfonylpiperidine
CID 2823166
5-chloro-N-(4-(3,4-dihydroisoquinolin-2(1H)-yl)but-2-yn-1-yl)thiophene-2-sulfonamide
CID 71792843
1-(2,5-Dichlorothiophen-3-yl)sulfonyl-4-(2-phenylethyl)piperazine
CID 2810459
US20250115569, Example 1
CID 47129119
US20250115569, Example 23
CID 168898587

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 1228698) is 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is RPDURMVUWGYUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S2/c14-12-5-6-13(18-12)19(16,17)15-8-7-10-3-1-2-4-11(10)9-15/h1-6H,7-9H2.
What are the key properties of 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(5-chlorothiophen-2-yl)sulfonyl-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 2-(5-chlorothiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1228698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).