ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate

C24H22N4O4S2 — CID 24530652

IUPACethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SC(C)c1nc3scc(-c4ccco4)c3c(=O)[nH]1)n2CC
InChIInChI=1S/C24H22N4O4S2/c1-4-28-17-9-8-14(23(30)31-5-2)11-16(17)25-24(28)34-13(3)20-26-21(29)19-15(12-33-22(19)27-20)18-7-6-10-32-18/h6-13H,4-5H2,1-3H3,(H,26,27,29)
InChIKeyQUKPNDNLXBFEOU-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.64
Rot. Bonds7

About ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate

ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate (PubChem CID 24530652) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate
PubChem CID24530652
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Nameethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SC(C)c1nc3scc(-c4ccco4)c3c(=O)[nH]1)n2CC
InChIInChI=1S/C24H22N4O4S2/c1-4-28-17-9-8-14(23(30)31-5-2)11-16(17)25-24(28)34-13(3)20-26-21(29)19-15(12-33-22(19)27-20)18-7-6-10-32-18/h6-13H,4-5H2,1-3H3,(H,26,27,29)
InChIKeyQUKPNDNLXBFEOU-UHFFFAOYSA-N
XLogP5.64
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate (CID 24530652) is ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SC(C)c1nc3scc(-c4ccco4)c3c(=O)[nH]1)n2CC.
What is the InChIKey of ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate?
The InChIKey is QUKPNDNLXBFEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-4-28-17-9-8-14(23(30)31-5-2)11-16(17)25-24(28)34-13(3)20-26-21(29)19-15(12-33-22(19)27-20)18-7-6-10-32-18/h6-13H,4-5H2,1-3H3,(H,26,27,29).
What are the key properties of ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate?
ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-[1-[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]ethylsulfanyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 24530652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).