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

C62H93ClN4O12S2 — CID 162069986

About 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

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 (PubChem CID 162069986) has the molecular formula C62H93ClN4O12S2 and a molecular weight of 1186.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162069986
• Molecular Formula: C62H93ClN4O12S2
• Molecular Weight: 1186.03 g/mol
• Exact Mass: 1184.59
• IUPAC Name: 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
• SMILES: CC(C)(C)C(=O)OCCl.CC[C@@H](C(=O)N(C)C)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CC[C@@H](C(=O)N(C)C)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)OCOC(=O)C(C)(C)C
• InChI: InChI=1S/C31H46N2O6S.C25H36N2O4S.C6H11ClO2/c1-11-23(27(35)32(9)10)33(26(34)21-14-12-20(2)13-15-21)24-18-22(16-17-30(3,4)5)40-25(24)28(36)38-19-39-29(37)31(6,7)8;1-8-19(23(29)26(6)7)27(22(28)17-11-9-16(2)10-12-17)20-15-18(13-14-25(3,4)5)32-21(20)24(30)31;1-6(2,3)5(8)9-4-7/h18,20-21,23H,11-15,19H2,1-10H3;15-17,19H,8-12H2,1-7H3,(H,30,31);4H2,1-3H3/t20?,21?,23-;16?,17?,19-;/m00./s1
• InChIKey: ZAYJGQQFASDCBT-XRONIPSYSA-N
• XLogP: 12.52
• TPSA: 197.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.03
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C(=O)OCCl.CC[C@@H](C(=O)N(C)C)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)O.CC[C@@H](C(=O)N(C)C)N(C(=O)C1CCC(C)CC1)c1cc(C#CC(C)(C)C)sc1C(=O)OCOC(=O)C(C)(C)C.

What is the InChIKey of 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?

The InChIKey is ZAYJGQQFASDCBT-XRONIPSYSA-N. The full InChI is InChI=1S/C31H46N2O6S.C25H36N2O4S.C6H11ClO2/c1-11-23(27(35)32(9)10)33(26(34)21-14-12-20(2)13-15-21)24-18-22(16-17-30(3,4)5)40-25(24)28(36)38-19-39-29(37)31(6,7)8;1-8-19(23(29)26(6)7)27(22(28)17-11-9-16(2)10-12-17)20-15-18(13-14-25(3,4)5)32-21(20)24(30)31;1-6(2,3)5(8)9-4-7/h18,20-21,23H,11-15,19H2,1-10H3;15-17,19H,8-12H2,1-7H3,(H,30,31);4H2,1-3H3/t20?,21?,23-;16?,17?,19-;/m00./s1.

What are the key properties of 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?

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 has a molecular weight of 1186.03 g/mol, XLogP of 12.52, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162069986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).