ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate

C13H11N3O5S2 — CID 54693386

IUPACethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C13H11N3O5S2/c1-2-21-13(20)16-9(19)5-22-12-6(4-14)10-11(23-12)7(17)3-8(18)15-10/h3H,2,5H2,1H3,(H2,15,17,18)(H,16,19,20)
InChIKeyIEQHYZWHKGGXDR-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.53
Rot. Bonds4

About ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate

ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate (PubChem CID 54693386) has the molecular formula C13H11N3O5S2 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate
PubChem CID54693386
Molecular FormulaC13H11N3O5S2
Molecular Weight353.38 g/mol
Exact Mass353.01
IUPAC Nameethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C13H11N3O5S2/c1-2-21-13(20)16-9(19)5-22-12-6(4-14)10-11(23-12)7(17)3-8(18)15-10/h3H,2,5H2,1H3,(H2,15,17,18)(H,16,19,20)
InChIKeyIEQHYZWHKGGXDR-UHFFFAOYSA-N
XLogP1.53
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate (CID 54693386) is ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N.
What is the InChIKey of ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate?
The InChIKey is IEQHYZWHKGGXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S2/c1-2-21-13(20)16-9(19)5-22-12-6(4-14)10-11(23-12)7(17)3-8(18)15-10/h3H,2,5H2,1H3,(H2,15,17,18)(H,16,19,20).
What are the key properties of ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate?
ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate has a molecular weight of 353.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]carbamate is sourced from PubChem (CID 54693386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).