2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid

C22H23N3O5S — CID 67116168

IUPAC2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid
SMILESCCOc1nc2sc3c(n2c(=O)c1C(=O)N(CC(=O)O)c1ccccc1)CCCCC3
InChIInChI=1S/C22H23N3O5S/c1-2-30-19-18(20(28)24(13-17(26)27)14-9-5-3-6-10-14)21(29)25-15-11-7-4-8-12-16(15)31-22(25)23-19/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3,(H,26,27)
InChIKeyQYCBFZAHXBHVPZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.15
Rot. Bonds6

About 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid

2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid (PubChem CID 67116168) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid
PubChem CID67116168
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid
SMILESCCOc1nc2sc3c(n2c(=O)c1C(=O)N(CC(=O)O)c1ccccc1)CCCCC3
InChIInChI=1S/C22H23N3O5S/c1-2-30-19-18(20(28)24(13-17(26)27)14-9-5-3-6-10-14)21(29)25-15-11-7-4-8-12-16(15)31-22(25)23-19/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3,(H,26,27)
InChIKeyQYCBFZAHXBHVPZ-UHFFFAOYSA-N
XLogP3.15
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid?
The IUPAC name of 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid (CID 67116168) is 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid?
The canonical SMILES for 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid is CCOc1nc2sc3c(n2c(=O)c1C(=O)N(CC(=O)O)c1ccccc1)CCCCC3.
What is the InChIKey of 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid?
The InChIKey is QYCBFZAHXBHVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-2-30-19-18(20(28)24(13-17(26)27)14-9-5-3-6-10-14)21(29)25-15-11-7-4-8-12-16(15)31-22(25)23-19/h3,5-6,9-10H,2,4,7-8,11-13H2,1H3,(H,26,27).
What are the key properties of 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid?
2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid has a molecular weight of 441.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(5-ethoxy-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)anilino)acetic acid is sourced from PubChem (CID 67116168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).