2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid

C17H15N3O5S2 — CID 17273500

IUPAC2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid
SMILESCCOC(=O)C1=C(N)N2C(=O)C(CC(=O)O)SC2=C(C#N)C1c1cccs1
InChIInChI=1S/C17H15N3O5S2/c1-2-25-17(24)13-12(9-4-3-5-26-9)8(7-18)16-20(14(13)19)15(23)10(27-16)6-11(21)22/h3-5,10,12H,2,6,19H2,1H3,(H,21,22)
InChIKeyKLIHBNWGKPFMBM-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.73
Rot. Bonds5

About 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid

2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid (PubChem CID 17273500) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid
PubChem CID17273500
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Name2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid
SMILESCCOC(=O)C1=C(N)N2C(=O)C(CC(=O)O)SC2=C(C#N)C1c1cccs1
InChIInChI=1S/C17H15N3O5S2/c1-2-25-17(24)13-12(9-4-3-5-26-9)8(7-18)16-20(14(13)19)15(23)10(27-16)6-11(21)22/h3-5,10,12H,2,6,19H2,1H3,(H,21,22)
InChIKeyKLIHBNWGKPFMBM-UHFFFAOYSA-N
XLogP1.73
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid?
The IUPAC name of 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid (CID 17273500) is 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid.
What is the SMILES notation for 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid?
The canonical SMILES for 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid is CCOC(=O)C1=C(N)N2C(=O)C(CC(=O)O)SC2=C(C#N)C1c1cccs1.
What is the InChIKey of 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid?
The InChIKey is KLIHBNWGKPFMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-2-25-17(24)13-12(9-4-3-5-26-9)8(7-18)16-20(14(13)19)15(23)10(27-16)6-11(21)22/h3-5,10,12H,2,6,19H2,1H3,(H,21,22).
What are the key properties of 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid?
2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid has a molecular weight of 405.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-8-cyano-6-ethoxycarbonyl-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl)acetic acid is sourced from PubChem (CID 17273500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).