[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium

C32H38N3O4S+ — CID 123191930

IUPAC[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium
SMILESCC1CCC(C(=O)/[N+](=C\C2CCC(Oc3ccc(C#N)cn3)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C32H37N3O4S/c1-21-5-10-24(11-6-21)30(36)35(27-17-26(15-16-32(2,3)4)40-29(27)31(37)38)20-22-7-12-25(13-8-22)39-28-14-9-23(18-33)19-34-28/h9,14,17,19-22,24-25H,5-8,10-13H2,1-4H3/p+1/b35-20-
InChIKeyKBYVOVHVVZPDGU-OJYCWLPVSA-O
MW560.74 g/mol
LogP6.82
Rot. Bonds6

About [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium

[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium (PubChem CID 123191930) has the molecular formula C32H38N3O4S+ and a molecular weight of 560.74 g/mol. Its IUPAC name is [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium.

Molecular Properties

Compound Name[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium
PubChem CID123191930
Molecular FormulaC32H38N3O4S+
Molecular Weight560.74 g/mol
Exact Mass560.26
IUPAC Name[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium
SMILESCC1CCC(C(=O)/[N+](=C\C2CCC(Oc3ccc(C#N)cn3)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1
InChIInChI=1S/C32H37N3O4S/c1-21-5-10-24(11-6-21)30(36)35(27-17-26(15-16-32(2,3)4)40-29(27)31(37)38)20-22-7-12-25(13-8-22)39-28-14-9-23(18-33)19-34-28/h9,14,17,19-22,24-25H,5-8,10-13H2,1-4H3/p+1/b35-20-
InChIKeyKBYVOVHVVZPDGU-OJYCWLPVSA-O
XLogP6.82
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium with MolForge

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Related Compounds

5-tert-butyl-3-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 70803296
cyclohexanecarbonyl-[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]-[[4-(1-methoxypropan-2-yloxy)cyclohexyl]methylidene]azanium
CID 123422862
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)oxycyclohexyl]amino]thiophene-2-carboxylic acid
CID 50907838
3-[[4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 50906584
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyrimidin-2-yl)oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 58113904
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid
CID 56837602
N-[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]acetamide
CID 71063607
3-[[4-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]oxy]cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 58114144
3-[[4-[(2R)-2-aminopropanoyl]oxycyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56602643
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium
CID 123459102
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-methylcyclohexanecarbonyl)-[4-[[6-(morpholin-4-ylmethyl)-2-pyridinyl]oxy]cyclohexyl]amino]thiophene-2-carboxylic acid
CID 50908299

Frequently Asked Questions

What is the IUPAC name of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium?
The IUPAC name of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium (CID 123191930) is [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium.
What is the SMILES notation for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium?
The canonical SMILES for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium is CC1CCC(C(=O)/[N+](=C\C2CCC(Oc3ccc(C#N)cn3)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.
What is the InChIKey of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium?
The InChIKey is KBYVOVHVVZPDGU-OJYCWLPVSA-O. The full InChI is InChI=1S/C32H37N3O4S/c1-21-5-10-24(11-6-21)30(36)35(27-17-26(15-16-32(2,3)4)40-29(27)31(37)38)20-22-7-12-25(13-8-22)39-28-14-9-23(18-33)19-34-28/h9,14,17,19-22,24-25H,5-8,10-13H2,1-4H3/p+1/b35-20-.
What are the key properties of [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium?
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium has a molecular weight of 560.74 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-[[4-[(5-cyano-2-pyridinyl)oxy]cyclohexyl]methylidene]-(4-methylcyclohexanecarbonyl)azanium is sourced from PubChem (CID 123191930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).