ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C24H23N3O5S2 — CID 3236277

IUPACethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C24H23N3O5S2/c1-3-31-23(30)20-15(2)19-21(34-20)26-24(27(22(19)29)13-16-8-5-4-6-9-16)33-14-18(28)25-12-17-10-7-11-32-17/h4-11H,3,12-14H2,1-2H3,(H,25,28)
InChIKeyIXESTTHMMGNMCE-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.99
Rot. Bonds9

About ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 3236277) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID3236277
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC Nameethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C24H23N3O5S2/c1-3-31-23(30)20-15(2)19-21(34-20)26-24(27(22(19)29)13-16-8-5-4-6-9-16)33-14-18(28)25-12-17-10-7-11-32-17/h4-11H,3,12-14H2,1-2H3,(H,25,28)
InChIKeyIXESTTHMMGNMCE-UHFFFAOYSA-N
XLogP3.99
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 3236277) is ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(SCC(=O)NCc3ccco3)n(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IXESTTHMMGNMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c1-3-31-23(30)20-15(2)19-21(34-20)26-24(27(22(19)29)13-16-8-5-4-6-9-16)33-14-18(28)25-12-17-10-7-11-32-17/h4-11H,3,12-14H2,1-2H3,(H,25,28).
What are the key properties of ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 3236277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).