ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate

C26H27FN2O4S — CID 139906358

IUPACethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(C(=O)C(C)C)C(=O)C(C)C)sc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H27FN2O4S/c1-6-33-26(32)21-20(17-7-9-19(27)10-8-17)22(18-11-13-28-14-12-18)34-25(21)29(23(30)15(2)3)24(31)16(4)5/h7-16H,6H2,1-5H3
InChIKeyJZKBCROGILIWJV-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.96
Rot. Bonds7

About ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate

ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate (PubChem CID 139906358) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
PubChem CID139906358
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC Nameethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(C(=O)C(C)C)C(=O)C(C)C)sc(-c2ccncc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H27FN2O4S/c1-6-33-26(32)21-20(17-7-9-19(27)10-8-17)22(18-11-13-28-14-12-18)34-25(21)29(23(30)15(2)3)24(31)16(4)5/h7-16H,6H2,1-5H3
InChIKeyJZKBCROGILIWJV-UHFFFAOYSA-N
XLogP5.96
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
Ethyl 5-acetyl-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 896008
Ethyl 2-[[2-(4-benzylpyridin-1-ium-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate chloride
CID 16195926
Methyl 3-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-2-carboxylate
CID 52950113
Ethyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 840043
Ethyl 4,5-dimethyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 718827
[1-[(3-Ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3375723
4,5-Dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3476719
Ethyl 2-[(2-pyridin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate chloride
CID 16192696

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate (CID 139906358) is ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate is CCOC(=O)c1c(N(C(=O)C(C)C)C(=O)C(C)C)sc(-c2ccncc2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
The InChIKey is JZKBCROGILIWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-6-33-26(32)21-20(17-7-9-19(27)10-8-17)22(18-11-13-28-14-12-18)34-25(21)29(23(30)15(2)3)24(31)16(4)5/h7-16H,6H2,1-5H3.
What are the key properties of ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate?
ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(2-methylpropanoyl)amino]-4-(4-fluorophenyl)-5-pyridin-4-ylthiophene-3-carboxylate is sourced from PubChem (CID 139906358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).