lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

C90H94BrCl3F3LiN2O14S3 — CID 162251742

About lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate

lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 162251742) has the molecular formula C90H94BrCl3F3LiN2O14S3 and a molecular weight of 1774.14 g/mol. Its IUPAC name is lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
• PubChem CID: 162251742
• Molecular Formula: C90H94BrCl3F3LiN2O14S3
• Molecular Weight: 1774.14 g/mol
• Exact Mass: 1770.42
• IUPAC Name: lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCc1ccc(O)cc1.COC(=O)c1sc2cc(OC)ccc2c1Cl.COc1ccc(/C=C/C(=O)O)cc1.COc1ccc2c(Cl)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.COc1ccc2c(Cl)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.Cc1cc(F)cc(C)c1Br.NCCc1ccc(O)cc1.[CH2-]CCC.[Li+]
• InChI: InChI=1S/2C18H14ClFO2S.C13H19NO3.C11H9ClO3S.C10H10O3.C8H8BrF.C8H11NO.C4H9.Li/c2*1-9-6-11(20)7-10(2)15(9)17(21)18-16(19)13-5-4-12(22-3)8-14(13)23-18;1-13(2,3)17-12(16)14-9-8-10-4-6-11(15)7-5-10;1-14-6-3-4-7-8(5-6)16-10(9(7)12)11(13)15-2;1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-5-3-7(10)4-6(2)8(5)9;9-6-5-7-1-3-8(10)4-2-7;1-3-4-2;/h2*4-8H,1-3H3;4-7,15H,8-9H2,1-3H3,(H,14,16);3-5H,1-2H3;2-7H,1H3,(H,11,12);3-4H,1-2H3;1-4,10H,5-6,9H2;1,3-4H2,2H3;/q;;;;;;;-1;+1/b;;;;7-4+
• InChIKey: WFIZATXNPKRFAZ-VXBRKXQISA-N
• XLogP: 21.43
• TPSA: 239.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.14
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?

The IUPAC name of lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate (CID 162251742) is lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate.

What is the SMILES notation for lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?

The canonical SMILES for lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is CC(C)(C)OC(=O)NCCc1ccc(O)cc1.COC(=O)c1sc2cc(OC)ccc2c1Cl.COc1ccc(/C=C/C(=O)O)cc1.COc1ccc2c(Cl)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.COc1ccc2c(Cl)c(C(=O)c3c(C)cc(F)cc3C)sc2c1.Cc1cc(F)cc(C)c1Br.NCCc1ccc(O)cc1.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?

The InChIKey is WFIZATXNPKRFAZ-VXBRKXQISA-N. The full InChI is InChI=1S/2C18H14ClFO2S.C13H19NO3.C11H9ClO3S.C10H10O3.C8H8BrF.C8H11NO.C4H9.Li/c2*1-9-6-11(20)7-10(2)15(9)17(21)18-16(19)13-5-4-12(22-3)8-14(13)23-18;1-13(2,3)17-12(16)14-9-8-10-4-6-11(15)7-5-10;1-14-6-3-4-7-8(5-6)16-10(9(7)12)11(13)15-2;1-13-9-5-2-8(3-6-9)4-7-10(11)12;1-5-3-7(10)4-6(2)8(5)9;9-6-5-7-1-3-8(10)4-2-7;1-3-4-2;/h2*4-8H,1-3H3;4-7,15H,8-9H2,1-3H3,(H,14,16);3-5H,1-2H3;2-7H,1H3,(H,11,12);3-4H,1-2H3;1-4,10H,5-6,9H2;1,3-4H2,2H3;/q;;;;;;;-1;+1/b;;;;7-4+;;;;.

What are the key properties of lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate?

lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 1774.14 g/mol, XLogP of 21.43, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-(2-aminoethyl)phenol;2-bromo-5-fluoro-1,3-dimethylbenzene;butane;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;bis((3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone);(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methyl 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 162251742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).