2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C25H22N2O6S — CID 141243385

IUPAC2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCCOC1=C2C=CC(c3ccccc3)=C1C2n1c2c(c(O)c(C(=O)NCC(=O)O)c1=O)CSC2
InChIInChI=1S/C25H22N2O6S/c1-2-33-23-15-9-8-14(13-6-4-3-5-7-13)19(23)21(15)27-17-12-34-11-16(17)22(30)20(25(27)32)24(31)26-10-18(28)29/h3-9,21,30H,2,10-12H2,1H3,(H,26,31)(H,28,29)
InChIKeyFHHHCCHJFJDMBZ-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.98
Rot. Bonds7

About 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 141243385) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID141243385
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCCOC1=C2C=CC(c3ccccc3)=C1C2n1c2c(c(O)c(C(=O)NCC(=O)O)c1=O)CSC2
InChIInChI=1S/C25H22N2O6S/c1-2-33-23-15-9-8-14(13-6-4-3-5-7-13)19(23)21(15)27-17-12-34-11-16(17)22(30)20(25(27)32)24(31)26-10-18(28)29/h3-9,21,30H,2,10-12H2,1H3,(H,26,31)(H,28,29)
InChIKeyFHHHCCHJFJDMBZ-UHFFFAOYSA-N
XLogP2.98
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 141243385) is 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is CCOC1=C2C=CC(c3ccccc3)=C1C2n1c2c(c(O)c(C(=O)NCC(=O)O)c1=O)CSC2.
What is the InChIKey of 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is FHHHCCHJFJDMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-2-33-23-15-9-8-14(13-6-4-3-5-7-13)19(23)21(15)27-17-12-34-11-16(17)22(30)20(25(27)32)24(31)26-10-18(28)29/h3-9,21,30H,2,10-12H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 478.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(7-ethoxy-2-phenyl-6-bicyclo[3.1.1]hepta-1,3,5(7)-trienyl)-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 141243385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).