ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C21H30N4O4S2 — CID 46822466

IUPACethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc3sc(C)c(CC(C)CC)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H30N4O4S2/c1-5-13(3)11-15-14(4)31-19-17(15)18(27)22-20(23-19)30-12-16(26)24-7-9-25(10-8-24)21(28)29-6-2/h13H,5-12H2,1-4H3,(H,22,23,27)
InChIKeyUBGQZMOVRVILHT-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.27
Rot. Bonds7

About ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 46822466) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID46822466
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC Nameethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc3sc(C)c(CC(C)CC)c3c(=O)[nH]2)CC1
InChIInChI=1S/C21H30N4O4S2/c1-5-13(3)11-15-14(4)31-19-17(15)18(27)22-20(23-19)30-12-16(26)24-7-9-25(10-8-24)21(28)29-6-2/h13H,5-12H2,1-4H3,(H,22,23,27)
InChIKeyUBGQZMOVRVILHT-UHFFFAOYSA-N
XLogP3.27
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 46822466) is ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc3sc(C)c(CC(C)CC)c3c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is UBGQZMOVRVILHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-5-13(3)11-15-14(4)31-19-17(15)18(27)22-20(23-19)30-12-16(26)24-7-9-25(10-8-24)21(28)29-6-2/h13H,5-12H2,1-4H3,(H,22,23,27).
What are the key properties of ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 466.63 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 46822466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).