ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate

C15H18N4O3S2 — CID 2441690

IUPACethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1
InChIInChI=1S/C15H18N4O3S2/c1-2-22-15(21)19-6-4-18(5-7-19)12(20)9-24-14-11-3-8-23-13(11)16-10-17-14/h3,8,10H,2,4-7,9H2,1H3
InChIKeyBQVDJEOYDDRFHV-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.08
Rot. Bonds4

About ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate

ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate (PubChem CID 2441690) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate
PubChem CID2441690
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC Nameethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1
InChIInChI=1S/C15H18N4O3S2/c1-2-22-15(21)19-6-4-18(5-7-19)12(20)9-24-14-11-3-8-23-13(11)16-10-17-14/h3,8,10H,2,4-7,9H2,1H3
InChIKeyBQVDJEOYDDRFHV-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate (CID 2441690) is ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2ncnc3sccc23)CC1.
What is the InChIKey of ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate?
The InChIKey is BQVDJEOYDDRFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-2-22-15(21)19-6-4-18(5-7-19)12(20)9-24-14-11-3-8-23-13(11)16-10-17-14/h3,8,10H,2,4-7,9H2,1H3.
What are the key properties of ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate?
ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate has a molecular weight of 366.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 2441690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).