4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid

C24H30N2O3S — CID 68784216

IUPAC4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3CCc3sc(C(=O)O)c(CCNCCO)c32)CC1
InChIInChI=1S/C24H30N2O3S/c1-26-13-9-17(10-14-26)21-18-5-3-2-4-16(18)6-7-20-22(21)19(8-11-25-12-15-27)23(30-20)24(28)29/h2-5,25,27H,6-15H2,1H3,(H,28,29)
InChIKeyWIRYOTNWXUKZHM-UHFFFAOYSA-N
MW426.58 g/mol
LogP3.20
Rot. Bonds6

About 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid

4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid (PubChem CID 68784216) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid
PubChem CID68784216
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid
SMILESCN1CCC(=C2c3ccccc3CCc3sc(C(=O)O)c(CCNCCO)c32)CC1
InChIInChI=1S/C24H30N2O3S/c1-26-13-9-17(10-14-26)21-18-5-3-2-4-16(18)6-7-20-22(21)19(8-11-25-12-15-27)23(30-20)24(28)29/h2-5,25,27H,6-15H2,1H3,(H,28,29)
InChIKeyWIRYOTNWXUKZHM-UHFFFAOYSA-N
XLogP3.20
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid?
The IUPAC name of 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid (CID 68784216) is 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid?
The canonical SMILES for 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid is CN1CCC(=C2c3ccccc3CCc3sc(C(=O)O)c(CCNCCO)c32)CC1.
What is the InChIKey of 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid?
The InChIKey is WIRYOTNWXUKZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-26-13-9-17(10-14-26)21-18-5-3-2-4-16(18)6-7-20-22(21)19(8-11-25-12-15-27)23(30-20)24(28)29/h2-5,25,27H,6-15H2,1H3,(H,28,29).
What are the key properties of 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid?
4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid has a molecular weight of 426.58 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethylamino)ethyl]-2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaene-5-carboxylic acid is sourced from PubChem (CID 68784216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).