ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate

C23H20N4O2S — CID 164628074

IUPACethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(-c2ccnc(N)n2)c1-c1ccccc1
InChIInChI=1S/C23H20N4O2S/c1-2-29-22(28)19-18(15-9-5-3-6-10-15)20(17-13-14-25-23(24)27-17)30-21(19)26-16-11-7-4-8-12-16/h3-14,26H,2H2,1H3,(H2,24,25,27)
InChIKeySSXRJJBKBVEUBD-UHFFFAOYSA-N
MW416.51 g/mol
LogP5.37
Rot. Bonds6

About ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate

ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate (PubChem CID 164628074) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate
PubChem CID164628074
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Nameethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(-c2ccnc(N)n2)c1-c1ccccc1
InChIInChI=1S/C23H20N4O2S/c1-2-29-22(28)19-18(15-9-5-3-6-10-15)20(17-13-14-25-23(24)27-17)30-21(19)26-16-11-7-4-8-12-16/h3-14,26H,2H2,1H3,(H2,24,25,27)
InChIKeySSXRJJBKBVEUBD-UHFFFAOYSA-N
XLogP5.37
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-anilino-3-phenyl-4-pyridin-2-ylthiophene-2-carboxylate
CID 132520423
ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate
CID 164627768
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 5-methyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19686063
ethyl 5-methyl-4-phenyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19686569
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate
CID 164601237
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate (CID 164628074) is ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)sc(-c2ccnc(N)n2)c1-c1ccccc1.
What is the InChIKey of ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate?
The InChIKey is SSXRJJBKBVEUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-2-29-22(28)19-18(15-9-5-3-6-10-15)20(17-13-14-25-23(24)27-17)30-21(19)26-16-11-7-4-8-12-16/h3-14,26H,2H2,1H3,(H2,24,25,27).
What are the key properties of ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate?
ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate has a molecular weight of 416.51 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminopyrimidin-4-yl)-2-anilino-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 164628074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).