lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane

C94H101Br5Cl3ILiMnN7O11S5 — CID 167691562

About lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane

lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane (PubChem CID 167691562) has the molecular formula C94H101Br5Cl3ILiMnN7O11S5 and a molecular weight of 2359.88 g/mol. Its IUPAC name is lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane.

Molecular Properties

• Compound Name: lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane
• PubChem CID: 167691562
• Molecular Formula: C94H101Br5Cl3ILiMnN7O11S5
• Molecular Weight: 2359.88 g/mol
• Exact Mass: 2351.97
• IUPAC Name: lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane
• SMILES: C1CCOC1.CC[C@H]1C[C@@H](N)C[C@@H]1C.CCc1cc(C(O)c2cccc(Br)c2)cs1.CCc1cc(C(OC)c2cccc(Br)c2)cs1.COC(c1cccc(Br)c1)c1csc(C(=O)c2cncnc2Cl)c1.COC(c1cccc(Br)c1)c1csc(C(O)c2cncnc2Cl)c1.COC(c1cccc(Br)c1)c1csc(C=O)c1.Clc1ncncc1I.O=[Mn]=O.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C17H14BrClN2O2S.C17H12BrClN2O2S.C14H15BrOS.C13H11BrO2S.C13H13BrOS.C8H17N.C4H2ClIN2.C4H8O.C4H9.Li.Mn.2O/c2*1-23-16(10-3-2-4-12(18)5-10)11-6-14(24-8-11)15(22)13-7-20-9-21-17(13)19;1-3-13-8-11(9-17-13)14(16-2)10-5-4-6-12(15)7-10;1-16-13(9-3-2-4-11(14)5-9)10-6-12(7-15)17-8-10;1-2-12-7-10(8-16-12)13(15)9-4-3-5-11(14)6-9;1-3-7-5-8(9)4-6(7)2;5-4-3(6)1-7-2-8-4;1-2-4-5-3-1;1-3-4-2;;;;/h2-9,15-16,22H,1H3;2-9,16H,1H3;4-9,14H,3H2,1-2H3;2-8,13H,1H3;3-8,13,15H,2H2,1H3;6-8H,3-5,9H2,1-2H3;1-2H;1-4H2;1,3-4H2,2H3;;;;/q;;;;;;;;-1;+1;;;/t;;;;;6-,7-,8-;;;;;;;/m.....0......./s1
• InChIKey: KZPMADDDSQNLKR-LMLPTKEYSA-N
• XLogP: 25.40
• TPSA: 258.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2359.88
LogP ≤ 5	25.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane?

The IUPAC name of lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane (CID 167691562) is lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane.

What is the SMILES notation for lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane?

The canonical SMILES for lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane is C1CCOC1.CC[C@H]1C[C@@H](N)C[C@@H]1C.CCc1cc(C(O)c2cccc(Br)c2)cs1.CCc1cc(C(OC)c2cccc(Br)c2)cs1.COC(c1cccc(Br)c1)c1csc(C(=O)c2cncnc2Cl)c1.COC(c1cccc(Br)c1)c1csc(C(O)c2cncnc2Cl)c1.COC(c1cccc(Br)c1)c1csc(C=O)c1.Clc1ncncc1I.O=[Mn]=O.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane?

The InChIKey is KZPMADDDSQNLKR-LMLPTKEYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2S.C17H12BrClN2O2S.C14H15BrOS.C13H11BrO2S.C13H13BrOS.C8H17N.C4H2ClIN2.C4H8O.C4H9.Li.Mn.2O/c2*1-23-16(10-3-2-4-12(18)5-10)11-6-14(24-8-11)15(22)13-7-20-9-21-17(13)19;1-3-13-8-11(9-17-13)14(16-2)10-5-4-6-12(15)7-10;1-16-13(9-3-2-4-11(14)5-9)10-6-12(7-15)17-8-10;1-2-12-7-10(8-16-12)13(15)9-4-3-5-11(14)6-9;1-3-7-5-8(9)4-6(7)2;5-4-3(6)1-7-2-8-4;1-2-4-5-3-1;1-3-4-2;;;;/h2-9,15-16,22H,1H3;2-9,16H,1H3;4-9,14H,3H2,1-2H3;2-8,13H,1H3;3-8,13,15H,2H2,1H3;6-8H,3-5,9H2,1-2H3;1-2H;1-4H2;1,3-4H2,2H3;;;;/q;;;;;;;;-1;+1;;;/t;;;;;6-,7-,8-;;;;;;;/m.....0......./s1.

What are the key properties of lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane?

lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane has a molecular weight of 2359.88 g/mol, XLogP of 25.40, 23 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3-bromophenyl)-(5-ethylthiophen-3-yl)methanol;4-[(3-bromophenyl)-methoxymethyl]-2-ethylthiophene;4-[(3-bromophenyl)-methoxymethyl]thiophene-2-carbaldehyde;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;[4-[(3-bromophenyl)-methoxymethyl]thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanone;butane;4-chloro-5-iodopyrimidine;dioxomanganese;(1S,3S,4S)-3-ethyl-4-methylcyclopentan-1-amine;oxolane is sourced from PubChem (CID 167691562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).