methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate

C17H22N2O6S — CID 19100716

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate
SMILESCOC(=O)c1scc(C#N)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O6S/c1-16(2,3)24-14(21)19(15(22)25-17(4,5)6)11-10(8-18)9-26-12(11)13(20)23-7/h9H,1-7H3
InChIKeyJUVMEVJTDHEMHX-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.08
Rot. Bonds2

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

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate (PubChem CID 19100716) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate
PubChem CID19100716
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate
SMILESCOC(=O)c1scc(C#N)c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O6S/c1-16(2,3)24-14(21)19(15(22)25-17(4,5)6)11-10(8-18)9-26-12(11)13(20)23-7/h9H,1-7H3
InChIKeyJUVMEVJTDHEMHX-UHFFFAOYSA-N
XLogP4.08
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.08
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-cyanothiophene-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate (CID 19100716) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate is COC(=O)c1scc(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-cyanothiophene-2-carboxylate?
The InChIKey is JUVMEVJTDHEMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-16(2,3)24-14(21)19(15(22)25-17(4,5)6)11-10(8-18)9-26-12(11)13(20)23-7/h9H,1-7H3.
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.08, 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-cyanothiophene-2-carboxylate is sourced from PubChem (CID 19100716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).