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

C21H29NO4S — CID 71101133

IUPACmethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
SMILESCCC(=O)N(c1cc(C#CC(C)(C)C)sc1C(=O)OC)C1CCC(O)CC1
InChIInChI=1S/C21H29NO4S/c1-6-18(24)22(14-7-9-15(23)10-8-14)17-13-16(11-12-21(2,3)4)27-19(17)20(25)26-5/h13-15,23H,6-10H2,1-5H3
InChIKeyQYYZHMAFYNFRRQ-UHFFFAOYSA-N
MW391.53 g/mol
LogP3.98
Rot. Bonds4

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

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate (PubChem CID 71101133) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
PubChem CID71101133
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Namemethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
SMILESCCC(=O)N(c1cc(C#CC(C)(C)C)sc1C(=O)OC)C1CCC(O)CC1
InChIInChI=1S/C21H29NO4S/c1-6-18(24)22(14-7-9-15(23)10-8-14)17-13-16(11-12-21(2,3)4)27-19(17)20(25)26-5/h13-15,23H,6-10H2,1-5H3
InChIKeyQYYZHMAFYNFRRQ-UHFFFAOYSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.98
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-hydroxycyclohexyl)-[(4-methylcyclohexyl)methyl]amino]thiophene-2-carboxylate
CID 144519018
methyl 3-[(2,4-dimethylbenzoyl)-(4-hydroxycyclohexyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 67228467
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-methylcyclohexanecarbonyl)-[4-(oxan-4-yloxy)cyclohexyl]amino]thiophene-2-carboxylate
CID 58114084
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
CID 58114110
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 3-[cyclohex-3-en-1-yl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86711779
N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide
CID 90347519
methyl 3-[[4-(1,2-dihydrotriazol-3-yl)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 143672287
butyl acetate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 71495949
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[[4-[ethoxy(methyl)phosphoryl]-4-methoxycyclohexyl]-formylamino]thiophene-2-carboxylate
CID 88963241

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate (CID 71101133) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate is CCC(=O)N(c1cc(C#CC(C)(C)C)sc1C(=O)OC)C1CCC(O)CC1.
What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate?
The InChIKey is QYYZHMAFYNFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-6-18(24)22(14-7-9-15(23)10-8-14)17-13-16(11-12-21(2,3)4)27-19(17)20(25)26-5/h13-15,23H,6-10H2,1-5H3.
What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate?
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate has a molecular weight of 391.53 g/mol, XLogP of 3.98, 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-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 71101133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).