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

C21H24N4O5S2 — CID 3238097

IUPACethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)CC1
InChIInChI=1S/C21H24N4O5S2/c1-2-29-21(28)24-8-5-14(6-9-24)25-19(27)18-16(7-11-31-18)23-20(25)32-13-17(26)22-12-15-4-3-10-30-15/h3-4,7,10-11,14H,2,5-6,8-9,12-13H2,1H3,(H,22,26)
InChIKeyAFNYBHPNLRFRNZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.25
Rot. Bonds7

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

ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate (PubChem CID 3238097) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
PubChem CID3238097
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC Nameethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)CC1
InChIInChI=1S/C21H24N4O5S2/c1-2-29-21(28)24-8-5-14(6-9-24)25-19(27)18-16(7-11-31-18)23-20(25)32-13-17(26)22-12-15-4-3-10-30-15/h3-4,7,10-11,14H,2,5-6,8-9,12-13H2,1H3,(H,22,26)
InChIKeyAFNYBHPNLRFRNZ-UHFFFAOYSA-N
XLogP3.25
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate (CID 3238097) is ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The InChIKey is AFNYBHPNLRFRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-2-29-21(28)24-8-5-14(6-9-24)25-19(27)18-16(7-11-31-18)23-20(25)32-13-17(26)22-12-15-4-3-10-30-15/h3-4,7,10-11,14H,2,5-6,8-9,12-13H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3238097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).