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

C25H23N3O5S — CID 44638190

IUPACbenzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccccc1NC(=O)C(C)n1cnc2sc(C(=O)OCc3ccccc3)c(C)c2c1=O
InChIInChI=1S/C25H23N3O5S/c1-15-20-23(34-21(15)25(31)33-13-17-9-5-4-6-10-17)26-14-28(24(20)30)16(2)22(29)27-18-11-7-8-12-19(18)32-3/h4-12,14,16H,13H2,1-3H3,(H,27,29)
InChIKeyVUCKJYMDFMTDGK-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.33
Rot. Bonds7

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

benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 44638190) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID44638190
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Namebenzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOc1ccccc1NC(=O)C(C)n1cnc2sc(C(=O)OCc3ccccc3)c(C)c2c1=O
InChIInChI=1S/C25H23N3O5S/c1-15-20-23(34-21(15)25(31)33-13-17-9-5-4-6-10-17)26-14-28(24(20)30)16(2)22(29)27-18-11-7-8-12-19(18)32-3/h4-12,14,16H,13H2,1-3H3,(H,27,29)
InChIKeyVUCKJYMDFMTDGK-UHFFFAOYSA-N
XLogP4.33
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7454012
2-methylpropyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638182
propan-2-yl 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40877776
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23409712
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-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23409955
2-methoxyethyl 3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638776
2-methoxyethyl 3-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44639486
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-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxyphenyl)propanamide
CID 44638176
3-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23409683

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 44638190) is benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is COc1ccccc1NC(=O)C(C)n1cnc2sc(C(=O)OCc3ccccc3)c(C)c2c1=O.
What is the InChIKey of benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VUCKJYMDFMTDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-15-20-23(34-21(15)25(31)33-13-17-9-5-4-6-10-17)26-14-28(24(20)30)16(2)22(29)27-18-11-7-8-12-19(18)32-3/h4-12,14,16H,13H2,1-3H3,(H,27,29).
What are the key properties of benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 44638190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).