5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate

C25H37NO5S — CID 71496172

IUPAC5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1.O
InChIInChI=1S/C25H35NO4S.H2O/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30;/h15-19,27H,5-12H2,1-4H3,(H,29,30);1H2
InChIKeyYGWCEKZOPKSRAG-UHFFFAOYSA-N
MW463.64 g/mol
LogP4.48
Rot. Bonds4

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate

5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate (PubChem CID 71496172) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
PubChem CID71496172
Molecular FormulaC25H37NO5S
Molecular Weight463.64 g/mol
Exact Mass463.24
IUPAC Name5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1.O
InChIInChI=1S/C25H35NO4S.H2O/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30;/h15-19,27H,5-12H2,1-4H3,(H,29,30);1H2
InChIKeyYGWCEKZOPKSRAG-UHFFFAOYSA-N
XLogP4.48
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxamide
CID 71487429
butyl acetate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 71495949
5-but-1-ynyl-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56837604
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylic acid
CID 24988977
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
3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-(4-methylpent-1-ynyl)thiophene-2-carboxylic acid
CID 56837810
5-(3,3-dimethylbut-1-ynyl)-3-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917302
N-[2-acetyl-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-N-(4-hydroxycyclohexyl)cyclohexanecarboxamide
CID 90347519
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(4H-pyrazol-3-ylsulfonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 58114092
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1-methylpyridin-1-ium-2-yl)sulfanylcyclohexyl]amino]thiophene-2-carboxylic acid
CID 58114066
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 53329989

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate?
The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate (CID 71496172) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate.
What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate?
The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1.O.
What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate?
The InChIKey is YGWCEKZOPKSRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4S.H2O/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30;/h15-19,27H,5-12H2,1-4H3,(H,29,30);1H2.
What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate?
5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate has a molecular weight of 463.64 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate is sourced from PubChem (CID 71496172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).