ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate

C18H21NO3S2 — CID 143082047

IUPACethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
SMILESCC.CCOC(=O)c1sc(S(C)=O)c(C#N)c1-c1ccc(C)cc1
InChIInChI=1S/C16H15NO3S2.C2H6/c1-4-20-15(18)14-13(11-7-5-10(2)6-8-11)12(9-17)16(21-14)22(3)19;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyHWFAGFDNUSDBCL-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.54
Rot. Bonds4

About ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate

ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate (PubChem CID 143082047) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
PubChem CID143082047
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Nameethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
SMILESCC.CCOC(=O)c1sc(S(C)=O)c(C#N)c1-c1ccc(C)cc1
InChIInChI=1S/C16H15NO3S2.C2H6/c1-4-20-15(18)14-13(11-7-5-10(2)6-8-11)12(9-17)16(21-14)22(3)19;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyHWFAGFDNUSDBCL-UHFFFAOYSA-N
XLogP4.54
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
CID 90667629
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
CID 143914737
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate
CID 58873103
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-cyano-3-(4-hydroxyphenyl)-1,5-dimethylpyrrole-2-carboxylate
CID 69019512

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate?
The IUPAC name of ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate (CID 143082047) is ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate?
The canonical SMILES for ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate is CC.CCOC(=O)c1sc(S(C)=O)c(C#N)c1-c1ccc(C)cc1.
What is the InChIKey of ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate?
The InChIKey is HWFAGFDNUSDBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S2.C2H6/c1-4-20-15(18)14-13(11-7-5-10(2)6-8-11)12(9-17)16(21-14)22(3)19;1-2/h5-8H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate?
ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate is sourced from PubChem (CID 143082047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).