ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

C17H13ClN2O2S2 — CID 2746048

IUPACethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccs2)nc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2S2/c1-2-22-17(21)13-10-19-15(14-4-3-9-23-14)20-16(13)24-12-7-5-11(18)6-8-12/h3-10H,2H2,1H3
InChIKeyMAAIJFNRZFCOEF-UHFFFAOYSA-N
MW376.89 g/mol
LogP5.19
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 2746048) has the molecular formula C17H13ClN2O2S2 and a molecular weight of 376.89 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID2746048
Molecular FormulaC17H13ClN2O2S2
Molecular Weight376.89 g/mol
Exact Mass376.01
IUPAC Nameethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cccs2)nc1Sc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN2O2S2/c1-2-22-17(21)13-10-19-15(14-4-3-9-23-14)20-16(13)24-12-7-5-11(18)6-8-12/h3-10H,2H2,1H3
InChIKeyMAAIJFNRZFCOEF-UHFFFAOYSA-N
XLogP5.19
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.89
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (CID 2746048) is ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccs2)nc1Sc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is MAAIJFNRZFCOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2S2/c1-2-22-17(21)13-10-19-15(14-4-3-9-23-14)20-16(13)24-12-7-5-11(18)6-8-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 376.89 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 2746048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).