methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

C26H37NO4S — CID 71240639

IUPACmethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCCC(O)C1
InChIInChI=1S/C26H37NO4S/c1-17-9-11-18(12-10-17)24(29)27(19-7-6-8-20(28)15-19)22-16-21(13-14-26(2,3)4)32-23(22)25(30)31-5/h16-20,28H,6-12,15H2,1-5H3
InChIKeySNQWRGGMMSQEMZ-UHFFFAOYSA-N
MW459.65 g/mol
LogP5.40
Rot. Bonds4

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (PubChem CID 71240639) has the molecular formula C26H37NO4S and a molecular weight of 459.65 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
PubChem CID71240639
Molecular FormulaC26H37NO4S
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCCC(O)C1
InChIInChI=1S/C26H37NO4S/c1-17-9-11-18(12-10-17)24(29)27(19-7-6-8-20(28)15-19)22-16-21(13-14-26(2,3)4)32-23(22)25(30)31-5/h16-20,28H,6-12,15H2,1-5H3
InChIKeySNQWRGGMMSQEMZ-UHFFFAOYSA-N
XLogP5.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
CID 58114110
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-[(4-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 143672287
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
CID 71487429
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
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[(3S)-1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 66655992
5-(3,3-dimethylbut-1-ynyl)-3-[[4-[(1-methoxy-1-oxo-1λ5-phosphinan-4-yl)amino]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917149
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-(4-methylcyclohexanecarbonyl)amino]-3-hydroxypropanoic acid
CID 123341177
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate
CID 144519018

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate (CID 71240639) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)C1CCCC(O)C1.
What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
The InChIKey is SNQWRGGMMSQEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4S/c1-17-9-11-18(12-10-17)24(29)27(19-7-6-8-20(28)15-19)22-16-21(13-14-26(2,3)4)32-23(22)25(30)31-5/h16-20,28H,6-12,15H2,1-5H3.
What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate?
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate has a molecular weight of 459.65 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 71240639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).