ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate

C18H18ClNO2S2 — CID 7032892

IUPACethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(S[C@H](C)CC)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2S2/c1-4-11(3)23-18-14(10-20)15(12-6-8-13(19)9-7-12)16(24-18)17(21)22-5-2/h6-9,11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyWQNGDNNFSTXNFA-LLVKDONJSA-N
MW379.93 g/mol
LogP6.01
Rot. Bonds6

About ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate

ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate (PubChem CID 7032892) has the molecular formula C18H18ClNO2S2 and a molecular weight of 379.93 g/mol. Its IUPAC name is ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
PubChem CID7032892
Molecular FormulaC18H18ClNO2S2
Molecular Weight379.93 g/mol
Exact Mass379.05
IUPAC Nameethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(S[C@H](C)CC)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO2S2/c1-4-11(3)23-18-14(10-20)15(12-6-8-13(19)9-7-12)16(24-18)17(21)22-5-2/h6-9,11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyWQNGDNNFSTXNFA-LLVKDONJSA-N
XLogP6.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate with MolForge

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Related Compounds

5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032896
ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
CID 90667629
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
CID 143082047
[3-(4-chlorophenyl)-4-cyano-5-cyclohexylsulfanylthiophene-2-carbonyl] 3-(4-chlorophenyl)-4-cyano-5-ethylsulfanylthiophene-2-carboxylate
CID 118138031
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
CID 58873139
ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate
CID 122377320
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515
ethyl 3-(4-chlorophenyl)-4-cyano-5-[[3-[(4-nitrophenyl)methyl]imidazol-4-yl]methylamino]thiophene-2-carboxylate
CID 127029312
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate (CID 7032892) is ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate is CCOC(=O)c1sc(S[C@H](C)CC)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate?
The InChIKey is WQNGDNNFSTXNFA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClNO2S2/c1-4-11(3)23-18-14(10-20)15(12-6-8-13(19)9-7-12)16(24-18)17(21)22-5-2/h6-9,11H,4-5H2,1-3H3/t11-/m1/s1.
What are the key properties of ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate?
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate has a molecular weight of 379.93 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate is sourced from PubChem (CID 7032892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).