methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate

C21H27NO5S — CID 144519114

IUPACmethyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1N(C=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C21H27NO5S/c1-20(2,3)8-7-16-13-17(18(28-16)19(24)25-4)22(14-23)15-5-9-21(10-6-15)26-11-12-27-21/h13-15H,5-6,9-12H2,1-4H3
InChIKeyAZRZDSGSFSIFKN-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.58
Rot. Bonds4

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate (PubChem CID 144519114) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
PubChem CID144519114
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1N(C=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C21H27NO5S/c1-20(2,3)8-7-16-13-17(18(28-16)19(24)25-4)22(14-23)15-5-9-21(10-6-15)26-11-12-27-21/h13-15H,5-6,9-12H2,1-4H3
InChIKeyAZRZDSGSFSIFKN-UHFFFAOYSA-N
XLogP3.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate
CID 88963241
ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
CID 144519115
methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 123214015
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 67228467
methyl 3-[cyclohex-3-en-1-yl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86711779
methyl 5-(3,3-dimethylbut-1-ynyl)-3-formamidothiophene-2-carboxylate
CID 123523239
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate
CID 144519018
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
CID 58114110
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 71240639
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-methyl-4-[[(3S)-oxolan-3-yl]oxymethyl]cyclohexyl]amino]thiophene-2-carboxylate
CID 58360458

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate (CID 144519114) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C=O)C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate?
The InChIKey is AZRZDSGSFSIFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-20(2,3)8-7-16-13-17(18(28-16)19(24)25-4)22(14-23)15-5-9-21(10-6-15)26-11-12-27-21/h13-15H,5-6,9-12H2,1-4H3.
What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate?
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 144519114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).