ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate

C24H23N3O4S2 — CID 1189795

IUPACethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)sc(C)c1C
InChIInChI=1S/C24H23N3O4S2/c1-5-31-24(30)19-14(3)15(4)33-22(19)26-18(28)10-27-12-25-21-20(23(27)29)17(11-32-21)16-8-6-13(2)7-9-16/h6-9,11-12H,5,10H2,1-4H3,(H,26,28)
InChIKeyGBKOHCKYORZUKD-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.93
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 1189795) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID1189795
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)sc(C)c1C
InChIInChI=1S/C24H23N3O4S2/c1-5-31-24(30)19-14(3)15(4)33-22(19)26-18(28)10-27-12-25-21-20(23(27)29)17(11-32-21)16-8-6-13(2)7-9-16/h6-9,11-12H,5,10H2,1-4H3,(H,26,28)
InChIKeyGBKOHCKYORZUKD-UHFFFAOYSA-N
XLogP4.93
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate (CID 1189795) is ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is GBKOHCKYORZUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-5-31-24(30)19-14(3)15(4)33-22(19)26-18(28)10-27-12-25-21-20(23(27)29)17(11-32-21)16-8-6-13(2)7-9-16/h6-9,11-12H,5,10H2,1-4H3,(H,26,28).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1189795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).