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

C18H24N2O6S — CID 19100758

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(C#N)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O6S/c1-10-11(9-19)12(13(27-10)14(21)24-8)20(15(22)25-17(2,3)4)16(23)26-18(5,6)7/h1-8H3
InChIKeyODHLPASSUVBLHR-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.39
Rot. Bonds2

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

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate (PubChem CID 19100758) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate
PubChem CID19100758
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(C#N)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O6S/c1-10-11(9-19)12(13(27-10)14(21)24-8)20(15(22)25-17(2,3)4)16(23)26-18(5,6)7/h1-8H3
InChIKeyODHLPASSUVBLHR-UHFFFAOYSA-N
XLogP4.39
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate (CID 19100758) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate is COC(=O)c1sc(C)c(C#N)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate?
The InChIKey is ODHLPASSUVBLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-10-11(9-19)12(13(27-10)14(21)24-8)20(15(22)25-17(2,3)4)16(23)26-18(5,6)7/h1-8H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyano-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 19100758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).