ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H31N5O4S — CID 22586479

IUPACethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(CC)c2=O)sc2c1CCCC2
InChIInChI=1S/C25H31N5O4S/c1-6-17-16(5)26-25(30-15(4)12-14(3)28-30)29(23(17)32)13-20(31)27-22-21(24(33)34-7-2)18-10-8-9-11-19(18)35-22/h12H,6-11,13H2,1-5H3,(H,27,31)
InChIKeyLNFCUXXTSQUJSY-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.67
Rot. Bonds7

About ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22586479) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22586479
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Nameethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(CC)c2=O)sc2c1CCCC2
InChIInChI=1S/C25H31N5O4S/c1-6-17-16(5)26-25(30-15(4)12-14(3)28-30)29(23(17)32)13-20(31)27-22-21(24(33)34-7-2)18-10-8-9-11-19(18)35-22/h12H,6-11,13H2,1-5H3,(H,27,31)
InChIKeyLNFCUXXTSQUJSY-UHFFFAOYSA-N
XLogP3.67
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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

ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41017863
ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 44907222
ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19523606
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]acetyl]amino]benzoate
CID 18572112
ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-phenylpyrimidin-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 44899444
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 27656488
diethyl 5-[[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41017868
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2243169
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530772

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22586479) is ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(CC)c2=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LNFCUXXTSQUJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-6-17-16(5)26-25(30-15(4)12-14(3)28-30)29(23(17)32)13-20(31)27-22-21(24(33)34-7-2)18-10-8-9-11-19(18)35-22/h12H,6-11,13H2,1-5H3,(H,27,31).
What are the key properties of ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22586479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).