[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate

C23H25N3O5S2 — CID 42966247

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccccc1Sc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C23H25N3O5S2/c1-4-30-19(28)10-7-11-24-18(27)12-31-23(29)16-8-5-6-9-17(16)33-22-20-14(2)15(3)32-21(20)25-13-26-22/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,24,27)
InChIKeyDXMDWXBNHRMKPH-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.08
Rot. Bonds10

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate (PubChem CID 42966247) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
PubChem CID42966247
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccccc1Sc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C23H25N3O5S2/c1-4-30-19(28)10-7-11-24-18(27)12-31-23(29)16-8-5-6-9-17(16)33-22-20-14(2)15(3)32-21(20)25-13-26-22/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,24,27)
InChIKeyDXMDWXBNHRMKPH-UHFFFAOYSA-N
XLogP4.08
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42966248
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42969414
(2-acetamido-1,3-thiazol-4-yl)methyl 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 42985324
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate
CID 2384231
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504972
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 17436509
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841100
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 34665391
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2390487
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407873
[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylphenyl]-morpholin-4-ylmethanone
CID 8851589
1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoyl]piperidine-4-carboxamide
CID 35159611

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate (CID 42966247) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate is CCOC(=O)CCCNC(=O)COC(=O)c1ccccc1Sc1ncnc2sc(C)c(C)c12.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
The InChIKey is DXMDWXBNHRMKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-4-30-19(28)10-7-11-24-18(27)12-31-23(29)16-8-5-6-9-17(16)33-22-20-14(2)15(3)32-21(20)25-13-26-22/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,24,27).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate has a molecular weight of 487.60 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylbenzoate is sourced from PubChem (CID 42966247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).