ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate

C20H23NO2S2 — CID 58873150

IUPACethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate
SMILES[C-]#[N+]c1c(SCC)sc(C(=O)OCC)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO2S2/c1-7-23-18(22)17-15(16(21-6)19(25-17)24-8-2)13-9-11-14(12-10-13)20(3,4)5/h9-12H,7-8H2,1-5H3
InChIKeyYNWIDUWKIPKLTM-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.55
Rot. Bonds5

About ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate

ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate (PubChem CID 58873150) has the molecular formula C20H23NO2S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate
PubChem CID58873150
Molecular FormulaC20H23NO2S2
Molecular Weight373.54 g/mol
Exact Mass373.12
IUPAC Nameethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate
SMILES[C-]#[N+]c1c(SCC)sc(C(=O)OCC)c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23NO2S2/c1-7-23-18(22)17-15(16(21-6)19(25-17)24-8-2)13-9-11-14(12-10-13)20(3,4)5/h9-12H,7-8H2,1-5H3
InChIKeyYNWIDUWKIPKLTM-UHFFFAOYSA-N
XLogP6.55
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid
CID 58873119
ethyl 4-carbamoyl-5-ethylsulfanyl-3-methylthiophene-2-carboxylate
CID 102589254
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 3-amino-5-ethylsulfanyl-4-methoxythiophene-2-carboxylate
CID 103417399
2-O-ethyl 4-O-methyl 3-amino-5-ethylsulfanylthiophene-2,4-dicarboxylate
CID 103417394
ethyl 3-(4-tert-butylphenyl)-2,6-diiodo-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 68908870
ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate
CID 67485723
ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
CID 16756770
ethyl 3-(4-tert-butylphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 63381643
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate (CID 58873150) is ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate is [C-]#[N+]c1c(SCC)sc(C(=O)OCC)c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate?
The InChIKey is YNWIDUWKIPKLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S2/c1-7-23-18(22)17-15(16(21-6)19(25-17)24-8-2)13-9-11-14(12-10-13)20(3,4)5/h9-12H,7-8H2,1-5H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate?
ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-5-ethylsulfanyl-4-isocyanothiophene-2-carboxylate is sourced from PubChem (CID 58873150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).