ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate

C18H20N4O5S2 — CID 54693374

IUPACethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)CC1
InChIInChI=1S/C18H20N4O5S2/c1-2-27-18(26)22-5-3-10(4-6-22)20-14(25)9-28-17-11(8-19)15-16(29-17)12(23)7-13(24)21-15/h7,10H,2-6,9H2,1H3,(H,20,25)(H2,21,23,24)
InChIKeyDDNHHGHZRYFGHI-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.00
Rot. Bonds5

About ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 54693374) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
PubChem CID54693374
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC Nameethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)CC1
InChIInChI=1S/C18H20N4O5S2/c1-2-27-18(26)22-5-3-10(4-6-22)20-14(25)9-28-17-11(8-19)15-16(29-17)12(23)7-13(24)21-15/h7,10H,2-6,9H2,1H3,(H,20,25)(H2,21,23,24)
InChIKeyDDNHHGHZRYFGHI-UHFFFAOYSA-N
XLogP2.00
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate (CID 54693374) is ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)CC1.
What is the InChIKey of ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is DDNHHGHZRYFGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c1-2-27-18(26)22-5-3-10(4-6-22)20-14(25)9-28-17-11(8-19)15-16(29-17)12(23)7-13(24)21-15/h7,10H,2-6,9H2,1H3,(H,20,25)(H2,21,23,24).
What are the key properties of ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 436.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 54693374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).