methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate

C17H14N4O4S2 — CID 2720346

About methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate

methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (PubChem CID 2720346) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
• PubChem CID: 2720346
• Molecular Formula: C17H14N4O4S2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.05
• IUPAC Name: methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
• SMILES: CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccs1
• InChI: InChI=1S/C17H14N4O4S2/c1-20-15(23)13-12(9-4-3-5-26-9)8(7-18)14(19)21-16(24)10(27-17(13)21)6-11(22)25-2/h3-6,12H,19H2,1-2H3,(H,20,23)/b10-6-/t12-/m1/s1
• InChIKey: ZFWGRHSEKUIMIB-XTOZHPGHSA-N
• XLogP: -0.73
• TPSA: 127.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate (CID 2720346) is methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccs1.

What is the InChIKey of methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

The InChIKey is ZFWGRHSEKUIMIB-XTOZHPGHSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c1-20-15(23)13-12(9-4-3-5-26-9)8(7-18)14(19)21-16(24)10(27-17(13)21)6-11(22)25-2/h3-6,12H,19H2,1-2H3,(H,20,23)/b10-6-/t12-/m1/s1.

What are the key properties of methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate?

methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate has a molecular weight of 402.46 g/mol, XLogP of -0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(7S)-5-amino-6-cyano-8-(methylcarbamoyl)-3-oxo-7-thiophen-2-yl-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate is sourced from PubChem (CID 2720346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).