ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate

C27H25N3O4S — CID 19473350

IUPACethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)sc(C(C)=O)c1C
InChIInChI=1S/C27H25N3O4S/c1-5-34-27(33)21-16(2)24(18(4)31)35-26(21)28-25(32)22-17(3)30(20-14-10-7-11-15-20)29-23(22)19-12-8-6-9-13-19/h6-15H,5H2,1-4H3,(H,28,32)
InChIKeyGZXFJCXPKYOCNC-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.85
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19473350) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19473350
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)sc(C(C)=O)c1C
InChIInChI=1S/C27H25N3O4S/c1-5-34-27(33)21-16(2)24(18(4)31)35-26(21)28-25(32)22-17(3)30(20-14-10-7-11-15-20)29-23(22)19-12-8-6-9-13-19/h6-15H,5H2,1-4H3,(H,28,32)
InChIKeyGZXFJCXPKYOCNC-UHFFFAOYSA-N
XLogP5.85
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19268965
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
ethyl 4,5-dimethyl-2-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 16648920
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate
CID 102030318
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4148218
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 45134660
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473549

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate (CID 19473350) is ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is GZXFJCXPKYOCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-5-34-27(33)21-16(2)24(18(4)31)35-26(21)28-25(32)22-17(3)30(20-14-10-7-11-15-20)29-23(22)19-12-8-6-9-13-19/h6-15H,5H2,1-4H3,(H,28,32).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19473350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).