chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate

C62H89ClN4O14S2 — CID 158895863

IUPACchloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
SMILESCC(C)(C)C(=O)OCCl.CC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(C#CC(C)(C)C)sc2C(=O)OCOC(=O)C(C)(C)C)CC1
InChIInChI=1S/C31H44N2O7S.C25H34N2O5S.C6H11ClO2/c1-21-8-10-22(11-9-21)27(35)33(19-25(34)32-14-16-38-17-15-32)24-18-23(12-13-30(2,3)4)41-26(24)28(36)39-20-40-29(37)31(5,6)7;1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31;1-6(2,3)5(8)9-4-7/h18,21-22H,8-11,14-17,19-20H2,1-7H3;15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31);4H2,1-3H3
InChIKeyJEUZUPDBZONLGL-UHFFFAOYSA-N
MW1213.99 g/mol
LogP10.50
Rot. Bonds13

About chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate

chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate (PubChem CID 158895863) has the molecular formula C62H89ClN4O14S2 and a molecular weight of 1213.99 g/mol. Its IUPAC name is chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namechloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
PubChem CID158895863
Molecular FormulaC62H89ClN4O14S2
Molecular Weight1213.99 g/mol
Exact Mass1212.55
IUPAC Namechloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
SMILESCC(C)(C)C(=O)OCCl.CC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(C#CC(C)(C)C)sc2C(=O)OCOC(=O)C(C)(C)C)CC1
InChIInChI=1S/C31H44N2O7S.C25H34N2O5S.C6H11ClO2/c1-21-8-10-22(11-9-21)27(35)33(19-25(34)32-14-16-38-17-15-32)24-18-23(12-13-30(2,3)4)41-26(24)28(36)39-20-40-29(37)31(5,6)7;1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31;1-6(2,3)5(8)9-4-7/h18,21-22H,8-11,14-17,19-20H2,1-7H3;15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31);4H2,1-3H3
InChIKeyJEUZUPDBZONLGL-UHFFFAOYSA-N
XLogP10.50
TPSA215.90 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.99
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate with MolForge

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Related Compounds

chloromethyl 2,2-dimethylpropanoate;3-[[(2S)-1-(dimethylamino)-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 3-[[(2S)-1-(dimethylamino)-1-oxobutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 162069986
3-[cyclohexanecarbonyl-[2-(3-methylmorpholin-4-yl)-2-oxoethyl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
CID 56598684
5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 56598286
methyl 5-but-2-ynyl-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate
CID 66652068
5-(3,3-dimethylbut-1-ynyl)-3-[[2-(2-methylcycloheptyl)-2-oxoethyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 123816762
dipotassium;4-(2-chloroethyl)morpholine;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]thiophene-2-carboxylic acid;hydride;2-morpholin-4-ylethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-1-methyl-2-oxoazepan-3-yl]amino]thiophene-2-carboxylate;oxido formate
CID 162067336
3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
CID 66652412
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(pyridin-3-ylmethyl)amino]thiophene-2-carboxylic acid
CID 56837602
5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 67035914
methyl 3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylate
CID 66652397
5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-1-methoxy-3-methylbutan-2-yl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2R)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-methoxypropyl]-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 161454242
5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-[(3R)-oxolan-3-yl]oxycarbonylpiperidin-4-yl]amino]thiophene-2-carboxylic acid
CID 58355866

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate?
The IUPAC name of chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate (CID 158895863) is chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate?
The canonical SMILES for chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate is CC(C)(C)C(=O)OCCl.CC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1.CC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(C#CC(C)(C)C)sc2C(=O)OCOC(=O)C(C)(C)C)CC1.
What is the InChIKey of chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate?
The InChIKey is JEUZUPDBZONLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O7S.C25H34N2O5S.C6H11ClO2/c1-21-8-10-22(11-9-21)27(35)33(19-25(34)32-14-16-38-17-15-32)24-18-23(12-13-30(2,3)4)41-26(24)28(36)39-20-40-29(37)31(5,6)7;1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31;1-6(2,3)5(8)9-4-7/h18,21-22H,8-11,14-17,19-20H2,1-7H3;15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31);4H2,1-3H3.
What are the key properties of chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate?
chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate has a molecular weight of 1213.99 g/mol, XLogP of 10.50, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,2-dimethylpropanoate;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylic acid;2,2-dimethylpropanoyloxymethyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 158895863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).