3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide

C25H24N4O4S — CID 44638658

IUPAC3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)cc1
InChIInChI=1S/C25H24N4O4S/c1-4-33-19-12-10-18(11-13-19)27-22(30)16(3)29-14-26-24-20(25(29)32)15(2)21(34-24)23(31)28-17-8-6-5-7-9-17/h5-14,16H,4H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyFXBJSUCNCDKYOB-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.62
Rot. Bonds7

About 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide

3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 44638658) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID44638658
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)cc1
InChIInChI=1S/C25H24N4O4S/c1-4-33-19-12-10-18(11-13-19)27-22(30)16(3)29-14-26-24-20(25(29)32)15(2)21(34-24)23(31)28-17-8-6-5-7-9-17/h5-14,16H,4H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyFXBJSUCNCDKYOB-UHFFFAOYSA-N
XLogP4.62
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]propanoate
CID 7674325
ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1078269
2-methoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44638707
5-methyl-4-oxo-3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 44640263
5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4279036
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 16957510
3-[1-(4-bromoanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44639104
2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylpropanamide
CID 4070073
N-(4-ethoxyphenyl)-3-[(2-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4518303
3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409628
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-ethylphenyl)propanamide
CID 4114803
2-methoxyethyl 5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4279039

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide (CID 44638658) is 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide is CCOc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)cc1.
What is the InChIKey of 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FXBJSUCNCDKYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-4-33-19-12-10-18(11-13-19)27-22(30)16(3)29-14-26-24-20(25(29)32)15(2)21(34-24)23(31)28-17-8-6-5-7-9-17/h5-14,16H,4H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide?
3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 44638658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).