lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane

C64H68BrCl2LiN8O7S2 — CID 157116380

IUPAClithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane
SMILESCC1CCCO1.Cc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccc(Cl)s2)c2nc(C3CC3)[nH]c2c1.Clc1ccc(Br)s1.[CH2-]CCC.[Li+]
InChIInChI=1S/C26H26N4O4.C25H21ClN4O2S.C5H10O.C4H2BrClS.C4H9.Li/c1-14-21(15(2)34-29-14)17-12-18(23(31)19-8-6-7-11-27-19)22-20(13-17)30(24(28-22)16-9-10-16)25(32)33-26(3,4)5;1-13-22(14(2)32-30-13)16-11-17(23-18(12-16)28-24(29-23)15-6-7-15)25(31,19-5-3-4-10-27-19)20-8-9-21(26)33-20;1-5-3-2-4-6-5;5-3-1-2-4(6)7-3;1-3-4-2;/h6-8,11-13,16H,9-10H2,1-5H3;3-5,8-12,15,31H,6-7H2,1-2H3,(H,28,29);5H,2-4H2,1H3;1-2H;1,3-4H2,2H3;/q;;;;-1;+1
InChIKeyNSZOPRTXGOUOBE-UHFFFAOYSA-N
MW1283.18 g/mol
LogP14.67
Rot. Bonds10

About lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane

lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane (PubChem CID 157116380) has the molecular formula C64H68BrCl2LiN8O7S2 and a molecular weight of 1283.18 g/mol. Its IUPAC name is lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane.

Molecular Properties

Compound Namelithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane
PubChem CID157116380
Molecular FormulaC64H68BrCl2LiN8O7S2
Molecular Weight1283.18 g/mol
Exact Mass1280.34
IUPAC Namelithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane
SMILESCC1CCCO1.Cc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccc(Cl)s2)c2nc(C3CC3)[nH]c2c1.Clc1ccc(Br)s1.[CH2-]CCC.[Li+]
InChIInChI=1S/C26H26N4O4.C25H21ClN4O2S.C5H10O.C4H2BrClS.C4H9.Li/c1-14-21(15(2)34-29-14)17-12-18(23(31)19-8-6-7-11-27-19)22-20(13-17)30(24(28-22)16-9-10-16)25(32)33-26(3,4)5;1-13-22(14(2)32-30-13)16-11-17(23-18(12-16)28-24(29-23)15-6-7-15)25(31,19-5-3-4-10-27-19)20-8-9-21(26)33-20;1-5-3-2-4-6-5;5-3-1-2-4(6)7-3;1-3-4-2;/h6-8,11-13,16H,9-10H2,1-5H3;3-5,8-12,15,31H,6-7H2,1-2H3,(H,28,29);5H,2-4H2,1H3;1-2H;1,3-4H2,2H3;/q;;;;-1;+1
InChIKeyNSZOPRTXGOUOBE-UHFFFAOYSA-N
XLogP14.67
TPSA197.17 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.18
LogP ≤ 514.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane?
The IUPAC name of lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane (CID 157116380) is lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane.
What is the SMILES notation for lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane?
The canonical SMILES for lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane is CC1CCCO1.Cc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccc(Cl)s2)c2nc(C3CC3)[nH]c2c1.Clc1ccc(Br)s1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane?
The InChIKey is NSZOPRTXGOUOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4.C25H21ClN4O2S.C5H10O.C4H2BrClS.C4H9.Li/c1-14-21(15(2)34-29-14)17-12-18(23(31)19-8-6-7-11-27-19)22-20(13-17)30(24(28-22)16-9-10-16)25(32)33-26(3,4)5;1-13-22(14(2)32-30-13)16-11-17(23-18(12-16)28-24(29-23)15-6-7-15)25(31,19-5-3-4-10-27-19)20-8-9-21(26)33-20;1-5-3-2-4-6-5;5-3-1-2-4(6)7-3;1-3-4-2;/h6-8,11-13,16H,9-10H2,1-5H3;3-5,8-12,15,31H,6-7H2,1-2H3,(H,28,29);5H,2-4H2,1H3;1-2H;1,3-4H2,2H3;/q;;;;-1;+1.
What are the key properties of lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane?
lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane has a molecular weight of 1283.18 g/mol, XLogP of 14.67, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-bromo-5-chlorothiophene;butane;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;(5-chlorothiophen-2-yl)-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol;2-methyloxolane is sourced from PubChem (CID 157116380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).