5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

C21H23N3O5S2 — CID 5068357

IUPAC5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)cc1
InChIInChI=1S/C21H23N3O5S2/c1-2-29-15-8-6-14(7-9-15)22-17(25)13-31-21-23-16-10-12-30-19(16)20(28)24(21)11-4-3-5-18(26)27/h6-10,12H,2-5,11,13H2,1H3,(H,22,25)(H,26,27)
InChIKeyDDOPYKKRDVQCDA-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.84
Rot. Bonds11

About 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid

5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 5068357) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID5068357
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESCCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)cc1
InChIInChI=1S/C21H23N3O5S2/c1-2-29-15-8-6-14(7-9-15)22-17(25)13-31-21-23-16-10-12-30-19(16)20(28)24(21)11-4-3-5-18(26)27/h6-10,12H,2-5,11,13H2,1H3,(H,22,25)(H,26,27)
InChIKeyDDOPYKKRDVQCDA-UHFFFAOYSA-N
XLogP3.84
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4565344
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4177006
6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5323217
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
2-[3-(2-hydroxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 18592689
N-(4-methoxyphenyl)-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33335871
benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 5323225
6-[2-[(2-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5004767
N-(4-methoxyphenyl)-6-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 5323219
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4646087
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 5068357) is 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCC(=O)O)cc1.
What is the InChIKey of 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is DDOPYKKRDVQCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-29-15-8-6-14(7-9-15)22-17(25)13-31-21-23-16-10-12-30-19(16)20(28)24(21)11-4-3-5-18(26)27/h6-10,12H,2-5,11,13H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 461.57 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 5068357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).