7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C17H19NO4S2 — CID 122103616

IUPAC7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc2c(C)cccc2c1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C17H19NO4S2/c1-9-4-3-5-12-15(9)23-10(2)16(12)24(21,22)18-11-6-7-14(18)13(8-11)17(19)20/h3-5,11,13-14H,6-8H2,1-2H3,(H,19,20)
InChIKeyYOBUKQNOYWHGPV-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.14
Rot. Bonds3

About 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122103616) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122103616
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Name7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc2c(C)cccc2c1S(=O)(=O)N1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C17H19NO4S2/c1-9-4-3-5-12-15(9)23-10(2)16(12)24(21,22)18-11-6-7-14(18)13(8-11)17(19)20/h3-5,11,13-14H,6-8H2,1-2H3,(H,19,20)
InChIKeyYOBUKQNOYWHGPV-UHFFFAOYSA-N
XLogP3.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122103616) is 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1sc2c(C)cccc2c1S(=O)(=O)N1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YOBUKQNOYWHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-9-4-3-5-12-15(9)23-10(2)16(12)24(21,22)18-11-6-7-14(18)13(8-11)17(19)20/h3-5,11,13-14H,6-8H2,1-2H3,(H,19,20).
What are the key properties of 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 365.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,7-dimethyl-1-benzothiophen-3-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122103616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).