ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate

C18H23N3O5S2 — CID 3241294

IUPACethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CSc1nc2ccsc2c(=O)n1C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H23N3O5S2/c1-3-25-14(22)11-28-17-19-13-7-10-27-15(13)16(23)21(17)12-5-8-20(9-6-12)18(24)26-4-2/h7,10,12H,3-6,8-9,11H2,1-2H3
InChIKeyJPHZZDRNXQZZMP-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.91
Rot. Bonds6

About ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate

ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate (PubChem CID 3241294) has the molecular formula C18H23N3O5S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
PubChem CID3241294
Molecular FormulaC18H23N3O5S2
Molecular Weight425.53 g/mol
Exact Mass425.11
IUPAC Nameethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CSc1nc2ccsc2c(=O)n1C1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H23N3O5S2/c1-3-25-14(22)11-28-17-19-13-7-10-27-15(13)16(23)21(17)12-5-8-20(9-6-12)18(24)26-4-2/h7,10,12H,3-6,8-9,11H2,1-2H3
InChIKeyJPHZZDRNXQZZMP-UHFFFAOYSA-N
XLogP2.91
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate (CID 3241294) is ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate is CCOC(=O)CSc1nc2ccsc2c(=O)n1C1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The InChIKey is JPHZZDRNXQZZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S2/c1-3-25-14(22)11-28-17-19-13-7-10-27-15(13)16(23)21(17)12-5-8-20(9-6-12)18(24)26-4-2/h7,10,12H,3-6,8-9,11H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3241294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).