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

C14H13NO4S2 — CID 68580086

IUPAC2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C14H13NO4S2/c16-14(17)11-4-3-10-5-6-15(9-12(10)8-11)21(18,19)13-2-1-7-20-13/h1-4,7-8H,5-6,9H2,(H,16,17)
InChIKeyLYCDLJUMMXIBGW-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.19
Rot. Bonds3

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

2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 68580086) has the molecular formula C14H13NO4S2 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID68580086
Molecular FormulaC14H13NO4S2
Molecular Weight323.39 g/mol
Exact Mass323.03
IUPAC Name2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2
InChIInChI=1S/C14H13NO4S2/c16-14(17)11-4-3-10-5-6-15(9-12(10)8-11)21(18,19)13-2-1-7-20-13/h1-4,7-8H,5-6,9H2,(H,16,17)
InChIKeyLYCDLJUMMXIBGW-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930664
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
3-chloro-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930636
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930619
8-thiophen-2-ylsulfonyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 4897978
5-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930629
N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)naphthalene-1-carboxamide
CID 16930651
2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930653
2-(2-chlorophenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930686
2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 68580086) is 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2.
What is the InChIKey of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is LYCDLJUMMXIBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c16-14(17)11-4-3-10-5-6-15(9-12(10)8-11)21(18,19)13-2-1-7-20-13/h1-4,7-8H,5-6,9H2,(H,16,17).
What are the key properties of 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 68580086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).