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

C26H35NO5S — CID 123214015

IUPACmethyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)C)cc1N(C(=O)C1CCCCC1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C26H35NO5S/c1-18(2)9-10-21-17-22(23(33-21)25(29)30-3)27(24(28)19-7-5-4-6-8-19)20-11-13-26(14-12-20)31-15-16-32-26/h17-20H,4-8,11-16H2,1-3H3
InChIKeyDUYFRTGTQJYVGG-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.14
Rot. Bonds4

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

methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 123214015) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate
PubChem CID123214015
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Namemethyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)C)cc1N(C(=O)C1CCCCC1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C26H35NO5S/c1-18(2)9-10-21-17-22(23(33-21)25(29)30-3)27(24(28)19-7-5-4-6-8-19)20-11-13-26(14-12-20)31-15-16-32-26/h17-20H,4-8,11-16H2,1-3H3
InChIKeyDUYFRTGTQJYVGG-UHFFFAOYSA-N
XLogP5.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
CID 144519114
ethane;methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-[4-[1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazol-3-yl]phenyl]thiophene-2-carboxylate;propane
CID 143623870
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 71240639
N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide
CID 90347519
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
methyl 3-[cyclohex-3-en-1-yl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86711779
3-[cyclohexyl-(4-methylcyclohexanecarbonyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
CID 70805108
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
CID 58114110
bis((1R)-4-methylcyclohex-3-ene-1-carbonyl chloride);(1R)-4-methylcyclohex-3-ene-1-carboxylic acid;methyl 3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-5-iodothiophene-2-carboxylate;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl-[(1R)-4-methylcyclohex-3-ene-1-carbonyl]amino]-5-iodothiophene-2-carboxylate
CID 159819073
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate
CID 66652389
ethane;methylcyclohexane;methyl 3-[1,4-dioxaspiro[4.5]decan-8-yl(formyl)amino]thiophene-2-carboxylate
CID 144519115
methyl 5-iodo-3-[[(1R)-4-methylcyclohex-3-ene-1-carbonyl]-[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]thiophene-2-carboxylate
CID 126699749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate (CID 123214015) is methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)C)cc1N(C(=O)C1CCCCC1)C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate?
The InChIKey is DUYFRTGTQJYVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5S/c1-18(2)9-10-21-17-22(23(33-21)25(29)30-3)27(24(28)19-7-5-4-6-8-19)20-11-13-26(14-12-20)31-15-16-32-26/h17-20H,4-8,11-16H2,1-3H3.
What are the key properties of methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate?
methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclohexanecarbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-5-(3-methylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 123214015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).