6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate

C22H24N3O4S2- — CID 4177006

IUPAC6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
SMILESCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)[O-])cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-15-7-9-16(10-8-15)23-18(26)14-31-22-24-17-11-13-30-20(17)21(29)25(22)12-5-3-4-6-19(27)28/h7-11,13H,2-6,12,14H2,1H3,(H,23,26)(H,27,28)/p-1
InChIKeyCENVJFMLWHFUNG-UHFFFAOYSA-M
MW458.59 g/mol
LogP3.06
Rot. Bonds11

About 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate

6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate (PubChem CID 4177006) has the molecular formula C22H24N3O4S2- and a molecular weight of 458.59 g/mol. Its IUPAC name is 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate.

Molecular Properties

Compound Name6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
PubChem CID4177006
Molecular FormulaC22H24N3O4S2-
Molecular Weight458.59 g/mol
Exact Mass458.12
IUPAC Name6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate
SMILESCCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)[O-])cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-15-7-9-16(10-8-15)23-18(26)14-31-22-24-17-11-13-30-20(17)21(29)25(22)12-5-3-4-6-19(27)28/h7-11,13H,2-6,12,14H2,1H3,(H,23,26)(H,27,28)/p-1
InChIKeyCENVJFMLWHFUNG-UHFFFAOYSA-M
XLogP3.06
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate with MolForge

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Related Compounds

5-[2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]pentanoic acid
CID 5068357
N-(4-acetamidophenyl)-2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 35198855
6-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5323217
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 35198403
6-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-3-yl]hexanoate
CID 4230103
2-[3-(2-hydroxyethyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 18592689
N-(4-ethoxyphenyl)-2-[4-oxo-3-(2-phenylethyl)thieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4565344
benzyl 2-[3-[6-(4-methoxyanilino)-6-oxohexyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetate
CID 5323225
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960
2-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(3-ethylphenyl)acetamide
CID 46921644
N-tert-butyl-2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46922510
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 46567746

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate?
The IUPAC name of 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate (CID 4177006) is 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate.
What is the SMILES notation for 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate?
The canonical SMILES for 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate is CCc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCCCC(=O)[O-])cc1.
What is the InChIKey of 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate?
The InChIKey is CENVJFMLWHFUNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N3O4S2/c1-2-15-7-9-16(10-8-15)23-18(26)14-31-22-24-17-11-13-30-20(17)21(29)25(22)12-5-3-4-6-19(27)28/h7-11,13H,2-6,12,14H2,1H3,(H,23,26)(H,27,28)/p-1.
What are the key properties of 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate?
6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate has a molecular weight of 458.59 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl]hexanoate is sourced from PubChem (CID 4177006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).