2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C27H27N3O6S — CID 23409955

IUPAC2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)OCCc4ccccc4)c(C)c3c2=O)cc1OC
InChIInChI=1S/C27H27N3O6S/c1-16-22-25(37-23(16)27(33)36-13-12-18-8-6-5-7-9-18)28-15-30(26(22)32)17(2)24(31)29-19-10-11-20(34-3)21(14-19)35-4/h5-11,14-15,17H,12-13H2,1-4H3,(H,29,31)
InChIKeyFTYKCJMWBANFRX-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.38
Rot. Bonds9

About 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23409955) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23409955
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)OCCc4ccccc4)c(C)c3c2=O)cc1OC
InChIInChI=1S/C27H27N3O6S/c1-16-22-25(37-23(16)27(33)36-13-12-18-8-6-5-7-9-18)28-15-30(26(22)32)17(2)24(31)29-19-10-11-20(34-3)21(14-19)35-4/h5-11,14-15,17H,12-13H2,1-4H3,(H,29,31)
InChIKeyFTYKCJMWBANFRX-UHFFFAOYSA-N
XLogP4.38
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylethyl 5-methyl-3-[1-(2-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639502
2-phenylethyl 3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639223
2-methoxyethyl 5-methyl-4-oxo-3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 44638707
2-methoxyethyl 5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4279039
benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638190
2-methoxyethyl 3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638776
ethyl 3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7454012
3-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409877
2-methylpropyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638182
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23409712
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 16957510
propan-2-yl 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40877776

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23409955) is 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COc1ccc(NC(=O)C(C)n2cnc3sc(C(=O)OCCc4ccccc4)c(C)c3c2=O)cc1OC.
What is the InChIKey of 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FTYKCJMWBANFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-16-22-25(37-23(16)27(33)36-13-12-18-8-6-5-7-9-18)28-15-30(26(22)32)17(2)24(31)29-19-10-11-20(34-3)21(14-19)35-4/h5-11,14-15,17H,12-13H2,1-4H3,(H,29,31).
What are the key properties of 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23409955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).