methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate

C17H25N3O6S — CID 164941114

IUPACmethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H25N3O6S/c1-16(2,3)25-14(22)19-13(20-15(23)26-17(4,5)6)18-11-9-8-10(27-11)12(21)24-7/h8-9H,1-7H3,(H2,18,19,20,22,23)
InChIKeyRSQHYKHZWJUIAT-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.57
Rot. Bonds2

About methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate

methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate (PubChem CID 164941114) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate
PubChem CID164941114
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Namemethyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H25N3O6S/c1-16(2,3)25-14(22)19-13(20-15(23)26-17(4,5)6)18-11-9-8-10(27-11)12(21)24-7/h8-9H,1-7H3,(H2,18,19,20,22,23)
InChIKeyRSQHYKHZWJUIAT-UHFFFAOYSA-N
XLogP3.57
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
CID 158312026
tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175793779
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
CID 168792444
5-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 23398266
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
CID 170831971
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135499706
tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135455010
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate
CID 135467878
tert-butyl N-[N'-[4-[(4-aminophenyl)carbamoylamino]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135926359
tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 136945281

Frequently Asked Questions

What is the IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate (CID 164941114) is methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate is COC(=O)c1ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)s1.
What is the InChIKey of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate?
The InChIKey is RSQHYKHZWJUIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-16(2,3)25-14(22)19-13(20-15(23)26-17(4,5)6)18-11-9-8-10(27-11)12(21)24-7/h8-9H,1-7H3,(H2,18,19,20,22,23).
What are the key properties of methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate?
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate is sourced from PubChem (CID 164941114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).