3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate

C57H84ClIN6O8S3 — CID 159587500

IUPAC3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate
SMILESCC1CCC(C(=O)Cl)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C)CC1.CN(C)N.COC(=O)c1sc(C#CC(C)(C)C)cc1I.COC(=O)c1sc(C#CC(C)(C)C)cc1NN(C)C
InChIInChI=1S/C21H30N2O3S.C14H20N2O2S.C12H13IO2S.C8H13ClO.C2H8N2/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26;1-14(2,3)8-7-10-9-11(15-16(4)5)12(19-10)13(17)18-6;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-6-2-4-7(5-3-6)8(9)10;1-4(2)3/h13-15H,7-10H2,1-6H3,(H,25,26);9,15H,1-6H3;7H,1-4H3;6-7H,2-5H2,1H3;3H2,1-2H3
InChIKeyMJUQETHODKCHLR-UHFFFAOYSA-N
MW1239.89 g/mol
LogP12.84
Rot. Bonds9

About 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate

3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate (PubChem CID 159587500) has the molecular formula C57H84ClIN6O8S3 and a molecular weight of 1239.89 g/mol. Its IUPAC name is 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate.

Molecular Properties

Compound Name3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate
PubChem CID159587500
Molecular FormulaC57H84ClIN6O8S3
Molecular Weight1239.89 g/mol
Exact Mass1238.42
IUPAC Name3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate
SMILESCC1CCC(C(=O)Cl)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C)CC1.CN(C)N.COC(=O)c1sc(C#CC(C)(C)C)cc1I.COC(=O)c1sc(C#CC(C)(C)C)cc1NN(C)C
InChIInChI=1S/C21H30N2O3S.C14H20N2O2S.C12H13IO2S.C8H13ClO.C2H8N2/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26;1-14(2,3)8-7-10-9-11(15-16(4)5)12(19-10)13(17)18-6;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-6-2-4-7(5-3-6)8(9)10;1-4(2)3/h13-15H,7-10H2,1-6H3,(H,25,26);9,15H,1-6H3;7H,1-4H3;6-7H,2-5H2,1H3;3H2,1-2H3
InChIKeyMJUQETHODKCHLR-UHFFFAOYSA-N
XLogP12.84
TPSA175.05 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.89
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[cyclohex-3-en-1-yl-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 86711779
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylic acid;methyl 3-amino-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(1-methylpyrazol-3-yl)methyl]amino]thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(1-methylpyrazol-3-yl)methylamino]thiophene-2-carboxylate
CID 158514190
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-methylcyclohexanecarbonyl)-[(3S)-pyrrolidin-3-yl]amino]thiophene-2-carboxylate
CID 58114110
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(3-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylate
CID 71240639
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-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;hydrate
CID 71496172
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-[(3-dimethylphosphoryloxycyclobutyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 52917302
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)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 58113868

Frequently Asked Questions

What is the IUPAC name of 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate?
The IUPAC name of 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate (CID 159587500) is 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate.
What is the SMILES notation for 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate?
The canonical SMILES for 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate is CC1CCC(C(=O)Cl)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)C)CC1.CN(C)N.COC(=O)c1sc(C#CC(C)(C)C)cc1I.COC(=O)c1sc(C#CC(C)(C)C)cc1NN(C)C.
What is the InChIKey of 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate?
The InChIKey is MJUQETHODKCHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S.C14H20N2O2S.C12H13IO2S.C8H13ClO.C2H8N2/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26;1-14(2,3)8-7-10-9-11(15-16(4)5)12(19-10)13(17)18-6;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-6-2-4-7(5-3-6)8(9)10;1-4(2)3/h13-15H,7-10H2,1-6H3,(H,25,26);9,15H,1-6H3;7H,1-4H3;6-7H,2-5H2,1H3;3H2,1-2H3.
What are the key properties of 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate?
3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate has a molecular weight of 1239.89 g/mol, XLogP of 12.84, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethylamino-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;1,1-dimethylhydrazine;4-methylcyclohexane-1-carbonyl chloride;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(2,2-dimethylhydrazinyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate is sourced from PubChem (CID 159587500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).