ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate

C22H24N4O4S2 — CID 42584820

IUPACethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H24N4O4S2/c1-3-30-21(27)19-20(18(15-31-19)17-7-5-16(2)6-8-17)32(28,29)26-13-11-25(12-14-26)22-23-9-4-10-24-22/h4-10,15H,3,11-14H2,1-2H3
InChIKeyYJWZJYQRJVJAFC-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.20
Rot. Bonds6

About ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate

ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 42584820) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID42584820
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Nameethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H24N4O4S2/c1-3-30-21(27)19-20(18(15-31-19)17-7-5-16(2)6-8-17)32(28,29)26-13-11-25(12-14-26)22-23-9-4-10-24-22/h4-10,15H,3,11-14H2,1-2H3
InChIKeyYJWZJYQRJVJAFC-UHFFFAOYSA-N
XLogP3.20
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate (CID 42584820) is ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate is CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is YJWZJYQRJVJAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-3-30-21(27)19-20(18(15-31-19)17-7-5-16(2)6-8-17)32(28,29)26-13-11-25(12-14-26)22-23-9-4-10-24-22/h4-10,15H,3,11-14H2,1-2H3.
What are the key properties of ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 42584820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).