[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C21H21N3O5S — CID 43023326

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1
InChIInChI=1S/C21H21N3O5S/c1-4-5-16(26)24-14-8-6-13(7-9-14)15(25)10-29-21(28)18-11(2)17-19(27)22-12(3)23-20(17)30-18/h6-9H,4-5,10H2,1-3H3,(H,24,26)(H,22,23,27)
InChIKeyCHLKUDCVYQOPSS-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.38
Rot. Bonds7

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 43023326) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID43023326
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1
InChIInChI=1S/C21H21N3O5S/c1-4-5-16(26)24-14-8-6-13(7-9-14)15(25)10-29-21(28)18-11(2)17-19(27)22-12(3)23-20(17)30-18/h6-9H,4-5,10H2,1-3H3,(H,24,26)(H,22,23,27)
InChIKeyCHLKUDCVYQOPSS-UHFFFAOYSA-N
XLogP3.38
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625490
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625523
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4844438
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18099821
2-oxopropyl 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 42978314
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18081048
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625426
[2-oxo-2-(quinolin-5-ylamino)ethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24686471
[2-(N-ethylanilino)-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7625560
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 40804436

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 43023326) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2sc3nc(C)[nH]c(=O)c3c2C)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CHLKUDCVYQOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-4-5-16(26)24-14-8-6-13(7-9-14)15(25)10-29-21(28)18-11(2)17-19(27)22-12(3)23-20(17)30-18/h6-9H,4-5,10H2,1-3H3,(H,24,26)(H,22,23,27).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 43023326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).