ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

C14H12Cl2N2O2S2 — CID 1484740

IUPACethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12Cl2N2O2S2/c1-3-20-13(19)9-7-17-14(21-2)18-12(9)22-11-6-8(15)4-5-10(11)16/h4-7H,3H2,1-2H3
InChIKeySCDMKUOHAGORJT-UHFFFAOYSA-N
MW375.30 g/mol
LogP4.83
Rot. Bonds5

About ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 1484740) has the molecular formula C14H12Cl2N2O2S2 and a molecular weight of 375.30 g/mol. Its IUPAC name is ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID1484740
Molecular FormulaC14H12Cl2N2O2S2
Molecular Weight375.30 g/mol
Exact Mass373.97
IUPAC Nameethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12Cl2N2O2S2/c1-3-20-13(19)9-7-17-14(21-2)18-12(9)22-11-6-8(15)4-5-10(11)16/h4-7H,3H2,1-2H3
InChIKeySCDMKUOHAGORJT-UHFFFAOYSA-N
XLogP4.83
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 1484740) is ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Sc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is SCDMKUOHAGORJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2S2/c1-3-20-13(19)9-7-17-14(21-2)18-12(9)22-11-6-8(15)4-5-10(11)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 375.30 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dichlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1484740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).