2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid

C18H23NO3S — CID 3751854

IUPAC2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(NC(=O)CSc1ccccc1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C18H23NO3S/c1-11(15-9-12-6-7-13(15)8-12)19-17(20)10-23-16-5-3-2-4-14(16)18(21)22/h2-5,11-13,15H,6-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyLWJVYSKMDBSLQZ-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.42
Rot. Bonds6

About 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 3751854) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID3751854
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCC(NC(=O)CSc1ccccc1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C18H23NO3S/c1-11(15-9-12-6-7-13(15)8-12)19-17(20)10-23-16-5-3-2-4-14(16)18(21)22/h2-5,11-13,15H,6-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyLWJVYSKMDBSLQZ-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid (CID 3751854) is 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid is CC(NC(=O)CSc1ccccc1C(=O)O)C1CC2CCC1C2.
What is the InChIKey of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is LWJVYSKMDBSLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-11(15-9-12-6-7-13(15)8-12)19-17(20)10-23-16-5-3-2-4-14(16)18(21)22/h2-5,11-13,15H,6-10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 333.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 3751854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).