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

C20H28N4O4S2 — CID 3670185

IUPACethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)N(CC)CC)nc3ccsc3c2=O)CC1
InChIInChI=1S/C20H28N4O4S2/c1-4-22(5-2)16(25)13-30-19-21-15-9-12-29-17(15)18(26)24(19)14-7-10-23(11-8-14)20(27)28-6-3/h9,12,14H,4-8,10-11,13H2,1-3H3
InChIKeyCCBMHJXOJRYQAK-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.21
Rot. Bonds7

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

ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate (PubChem CID 3670185) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
PubChem CID3670185
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Nameethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)N(CC)CC)nc3ccsc3c2=O)CC1
InChIInChI=1S/C20H28N4O4S2/c1-4-22(5-2)16(25)13-30-19-21-15-9-12-29-17(15)18(26)24(19)14-7-10-23(11-8-14)20(27)28-6-3/h9,12,14H,4-8,10-11,13H2,1-3H3
InChIKeyCCBMHJXOJRYQAK-UHFFFAOYSA-N
XLogP3.21
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[2-(diethylamino)-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-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate (CID 3670185) is ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(SCC(=O)N(CC)CC)nc3ccsc3c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
The InChIKey is CCBMHJXOJRYQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-4-22(5-2)16(25)13-30-19-21-15-9-12-29-17(15)18(26)24(19)14-7-10-23(11-8-14)20(27)28-6-3/h9,12,14H,4-8,10-11,13H2,1-3H3.
What are the key properties of ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate?
ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3670185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).