5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid

C24H24FNO6S — CID 176673692

IUPAC5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid
SMILESCCOC(=O)C1=CNC(CCc2ccc(F)cc2)=C(C(=O)OCC)C1c1ccc(C(=O)O)s1
InChIInChI=1S/C24H24FNO6S/c1-3-31-23(29)16-13-26-17(10-7-14-5-8-15(25)9-6-14)21(24(30)32-4-2)20(16)18-11-12-19(33-18)22(27)28/h5-6,8-9,11-13,20,26H,3-4,7,10H2,1-2H3,(H,27,28)
InChIKeyQOKFKVBQNFRBNJ-UHFFFAOYSA-N
MW473.52 g/mol
LogP4.17
Rot. Bonds9

About 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid

5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid (PubChem CID 176673692) has the molecular formula C24H24FNO6S and a molecular weight of 473.52 g/mol. Its IUPAC name is 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid
PubChem CID176673692
Molecular FormulaC24H24FNO6S
Molecular Weight473.52 g/mol
Exact Mass473.13
IUPAC Name5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid
SMILESCCOC(=O)C1=CNC(CCc2ccc(F)cc2)=C(C(=O)OCC)C1c1ccc(C(=O)O)s1
InChIInChI=1S/C24H24FNO6S/c1-3-31-23(29)16-13-26-17(10-7-14-5-8-15(25)9-6-14)21(24(30)32-4-2)20(16)18-11-12-19(33-18)22(27)28/h5-6,8-9,11-13,20,26H,3-4,7,10H2,1-2H3,(H,27,28)
InChIKeyQOKFKVBQNFRBNJ-UHFFFAOYSA-N
XLogP4.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid (CID 176673692) is 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid is CCOC(=O)C1=CNC(CCc2ccc(F)cc2)=C(C(=O)OCC)C1c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is QOKFKVBQNFRBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO6S/c1-3-31-23(29)16-13-26-17(10-7-14-5-8-15(25)9-6-14)21(24(30)32-4-2)20(16)18-11-12-19(33-18)22(27)28/h5-6,8-9,11-13,20,26H,3-4,7,10H2,1-2H3,(H,27,28).
What are the key properties of 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid?
5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 473.52 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(ethoxycarbonyl)-2-[2-(4-fluorophenyl)ethyl]-1,4-dihydropyridin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 176673692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).