benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate

C28H29N3O5S2 — CID 5323225

IUPACbenzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
SMILESCOc1ccc(NC(=O)CCCCCn2c(SCC(=O)OCc3ccccc3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C28H29N3O5S2/c1-35-22-13-11-21(12-14-22)29-24(32)10-6-3-7-16-31-27(34)26-23(15-17-37-26)30-28(31)38-19-25(33)36-18-20-8-4-2-5-9-20/h2,4-5,8-9,11-15,17H,3,6-7,10,16,18-19H2,1H3,(H,29,32)
InChIKeyMLJUDVOILYAJFN-UHFFFAOYSA-N
MW551.69 g/mol
LogP5.50
Rot. Bonds13

About benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate

benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate (PubChem CID 5323225) has the molecular formula C28H29N3O5S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
PubChem CID5323225
Molecular FormulaC28H29N3O5S2
Molecular Weight551.69 g/mol
Exact Mass551.15
IUPAC Namebenzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
SMILESCOc1ccc(NC(=O)CCCCCn2c(SCC(=O)OCc3ccccc3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C28H29N3O5S2/c1-35-22-13-11-21(12-14-22)29-24(32)10-6-3-7-16-31-27(34)26-23(15-17-37-26)30-28(31)38-19-25(33)36-18-20-8-4-2-5-9-20/h2,4-5,8-9,11-15,17H,3,6-7,10,16,18-19H2,1H3,(H,29,32)
InChIKeyMLJUDVOILYAJFN-UHFFFAOYSA-N
XLogP5.50
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate 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 benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate (CID 5323225) is benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate is COc1ccc(NC(=O)CCCCCn2c(SCC(=O)OCc3ccccc3)nc3ccsc3c2=O)cc1.
What is the InChIKey of benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is MLJUDVOILYAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S2/c1-35-22-13-11-21(12-14-22)29-24(32)10-6-3-7-16-31-27(34)26-23(15-17-37-26)30-28(31)38-19-25(33)36-18-20-8-4-2-5-9-20/h2,4-5,8-9,11-15,17H,3,6-7,10,16,18-19H2,1H3,(H,29,32).
What are the key properties of benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate?
benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 551.69 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 5323225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).