ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate

C28H23N3O4S2 — CID 110502722

IUPACethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C28H23N3O4S2/c1-3-35-28(34)20-14-21(19-12-8-5-9-13-19)36-25(20)30-24(32)23-17(2)22-26(37-23)29-16-31(27(22)33)15-18-10-6-4-7-11-18/h4-14,16H,3,15H2,1-2H3,(H,30,32)
InChIKeyJIXFIFQHUUSQJV-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.97
Rot. Bonds7

About ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 110502722) has the molecular formula C28H23N3O4S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate
PubChem CID110502722
Molecular FormulaC28H23N3O4S2
Molecular Weight529.64 g/mol
Exact Mass529.11
IUPAC Nameethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C28H23N3O4S2/c1-3-35-28(34)20-14-21(19-12-8-5-9-13-19)36-25(20)30-24(32)23-17(2)22-26(37-23)29-16-31(27(22)33)15-18-10-6-4-7-11-18/h4-14,16H,3,15H2,1-2H3,(H,30,32)
InChIKeyJIXFIFQHUUSQJV-UHFFFAOYSA-N
XLogP5.97
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 110502787
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-benzyl-N-butan-2-yl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496488
3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 110499715
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526
3-benzyl-5-methyl-N-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
3-benzyl-N-cycloheptyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496514
2-phenylethyl 3-[(3-chlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40860086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate (CID 110502722) is ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1sc2ncn(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is JIXFIFQHUUSQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S2/c1-3-35-28(34)20-14-21(19-12-8-5-9-13-19)36-25(20)30-24(32)23-17(2)22-26(37-23)29-16-31(27(22)33)15-18-10-6-4-7-11-18/h4-14,16H,3,15H2,1-2H3,(H,30,32).
What are the key properties of ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 110502722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).