2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C22H25N3O4S — CID 40883855

IUPAC2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(C(=O)Cn1cnc2sc(C(=O)OCC(C)C)c(C)c2c1=O)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-5-25(16-9-7-6-8-10-16)17(26)11-24-13-23-20-18(21(24)27)15(4)19(30-20)22(28)29-12-14(2)3/h6-10,13-14H,5,11-12H2,1-4H3
InChIKeyWOJCCISNSNAQET-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.63
Rot. Bonds7

About 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 40883855) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID40883855
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCN(C(=O)Cn1cnc2sc(C(=O)OCC(C)C)c(C)c2c1=O)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-5-25(16-9-7-6-8-10-16)17(26)11-24-13-23-20-18(21(24)27)15(4)19(30-20)22(28)29-12-14(2)3/h6-10,13-14H,5,11-12H2,1-4H3
InChIKeyWOJCCISNSNAQET-UHFFFAOYSA-N
XLogP3.63
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18076346
2-methylpropyl 3-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913726
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
2-methylpropyl 5-methyl-3-[2-(naphthalen-2-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913538
butan-2-yl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659820
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
3-benzyl-N-ethyl-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 110498125
ethyl 5-methyl-4-oxo-3-[2-oxo-2-(2-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078238
2-methylpropyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883524
ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167123
ethyl 3-[(2-ethoxyphenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 8535172

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 40883855) is 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCN(C(=O)Cn1cnc2sc(C(=O)OCC(C)C)c(C)c2c1=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WOJCCISNSNAQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-5-25(16-9-7-6-8-10-16)17(26)11-24-13-23-20-18(21(24)27)15(4)19(30-20)22(28)29-12-14(2)3/h6-10,13-14H,5,11-12H2,1-4H3.
What are the key properties of 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[2-(N-ethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 40883855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).