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

C65H97ClK2N6O13S2 — CID 162067336

About 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

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 (PubChem CID 162067336) has the molecular formula C65H97ClK2N6O13S2 and a molecular weight of 1348.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162067336
• Molecular Formula: C65H97ClK2N6O13S2
• Molecular Weight: 1348.30 g/mol
• Exact Mass: 1346.55
• IUPAC Name: 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
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CCCCN(C)C2=O)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)OCCN2CCOCC2)[C@H]2CCCCN(C)C2=O)CC1.ClCCN1CCOCC1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C32H47N3O5S.C26H36N2O4S.C6H12ClNO.CH2O3.2K.H/c1-23-9-11-24(12-10-23)29(36)35(26-8-6-7-15-33(5)30(26)37)27-22-25(13-14-32(2,3)4)41-28(27)31(38)40-21-18-34-16-19-39-20-17-34;1-17-9-11-18(12-10-17)23(29)28(20-8-6-7-15-27(5)24(20)30)21-16-19(13-14-26(2,3)4)33-22(21)25(31)32;7-1-2-8-3-5-9-6-4-8;2-1-4-3;;;/h22-24,26H,6-12,15-21H2,1-5H3;16-18,20H,6-12,15H2,1-5H3,(H,31,32);1-6H2;1,3H;;;/q;;;;2*+1;-1/p-1/t23?,24?,26-;17?,18?,20-;;;;;/m00...../s1
• InChIKey: NSOPHGNZPDAZNO-VQLGSWJQSA-M
• XLogP: 2.93
• TPSA: 219.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1348.30
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)[C@H]2CCCCN(C)C2=O)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)OCCN2CCOCC2)[C@H]2CCCCN(C)C2=O)CC1.ClCCN1CCOCC1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of 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?

The InChIKey is NSOPHGNZPDAZNO-VQLGSWJQSA-M. The full InChI is InChI=1S/C32H47N3O5S.C26H36N2O4S.C6H12ClNO.CH2O3.2K.H/c1-23-9-11-24(12-10-23)29(36)35(26-8-6-7-15-33(5)30(26)37)27-22-25(13-14-32(2,3)4)41-28(27)31(38)40-21-18-34-16-19-39-20-17-34;1-17-9-11-18(12-10-17)23(29)28(20-8-6-7-15-27(5)24(20)30)21-16-19(13-14-26(2,3)4)33-22(21)25(31)32;7-1-2-8-3-5-9-6-4-8;2-1-4-3;;;/h22-24,26H,6-12,15-21H2,1-5H3;16-18,20H,6-12,15H2,1-5H3,(H,31,32);1-6H2;1,3H;;;/q;;;;2*+1;-1/p-1/t23?,24?,26-;17?,18?,20-;;;;;/m00...../s1.

What are the key properties of 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?

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 has a molecular weight of 1348.30 g/mol, XLogP of 2.93, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162067336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).