ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate

C19H26N2O6S2 — CID 19100752

IUPACethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC)c(C#N)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O6S2/c1-9-25-14(22)13-12(11(10-20)15(28-8)29-13)21(16(23)26-18(2,3)4)17(24)27-19(5,6)7/h9H2,1-8H3
InChIKeyDJHXSZXWFURJCG-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.19
Rot. Bonds4

About ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate

ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 19100752) has the molecular formula C19H26N2O6S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
PubChem CID19100752
Molecular FormulaC19H26N2O6S2
Molecular Weight442.56 g/mol
Exact Mass442.12
IUPAC Nameethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC)c(C#N)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O6S2/c1-9-25-14(22)13-12(11(10-20)15(28-8)29-13)21(16(23)26-18(2,3)4)17(24)27-19(5,6)7/h9H2,1-8H3
InChIKeyDJHXSZXWFURJCG-UHFFFAOYSA-N
XLogP5.19
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate (CID 19100752) is ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(SC)c(C#N)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is DJHXSZXWFURJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S2/c1-9-25-14(22)13-12(11(10-20)15(28-8)29-13)21(16(23)26-18(2,3)4)17(24)27-19(5,6)7/h9H2,1-8H3.
What are the key properties of ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate?
ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 19100752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).