ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate

C21H21N3O5S — CID 84560664

IUPACethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cn(C)c(=O)n(C)c2=O)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H21N3O5S/c1-5-29-20(27)16-15(13-9-7-6-8-10-13)12(2)30-18(16)22-17(25)14-11-23(3)21(28)24(4)19(14)26/h6-11H,5H2,1-4H3,(H,22,25)
InChIKeyHPBQFDYVMJTRRC-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.55
Rot. Bonds5

About ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate

ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 84560664) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID84560664
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cn(C)c(=O)n(C)c2=O)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H21N3O5S/c1-5-29-20(27)16-15(13-9-7-6-8-10-13)12(2)30-18(16)22-17(25)14-11-23(3)21(28)24(4)19(14)26/h6-11H,5H2,1-4H3,(H,22,25)
InChIKeyHPBQFDYVMJTRRC-UHFFFAOYSA-N
XLogP2.55
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 84560665
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
ethyl 5-methyl-2-[[2-(1-methyltetrazol-5-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 110503165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 84560664) is ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cn(C)c(=O)n(C)c2=O)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is HPBQFDYVMJTRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-5-29-20(27)16-15(13-9-7-6-8-10-13)12(2)30-18(16)22-17(25)14-11-23(3)21(28)24(4)19(14)26/h6-11H,5H2,1-4H3,(H,22,25).
What are the key properties of ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate?
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 84560664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).