[2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol

C64H65BrN2O12S5 — CID 158747819

IUPAC[2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol
SMILESCOc1ccc(CO)c(S)c1.COc1ccc(CO)c2sc(-c3ccc(N)cc3)c(C)c12.COc1ccc(CO)c2sc(-c3ccc([N+](=O)[O-])cc3)c(C)c12.COc1ccc(CO)c2sc(Br)c(C)c12.COc1ccc(CO)c2scc(C)c12
InChIInChI=1S/C17H15NO4S.C17H17NO2S.C11H11BrO2S.C11H12O2S.C8H10O2S/c1-10-15-14(22-2)8-5-12(9-19)17(15)23-16(10)11-3-6-13(7-4-11)18(20)21;1-10-15-14(20-2)8-5-12(9-19)17(15)21-16(10)11-3-6-13(18)7-4-11;1-6-9-8(14-2)4-3-7(5-13)10(9)15-11(6)12;1-7-6-14-11-8(5-12)3-4-9(13-2)10(7)11;1-10-7-3-2-6(5-9)8(11)4-7/h3-8,19H,9H2,1-2H3;3-8,19H,9,18H2,1-2H3;3-4,13H,5H2,1-2H3;3-4,6,12H,5H2,1-2H3;2-4,9,11H,5H2,1H3
InChIKeyINCFACUGEXTCHH-UHFFFAOYSA-N
MW1294.46 g/mol
LogP15.91
Rot. Bonds13

About [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol

[2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol (PubChem CID 158747819) has the molecular formula C64H65BrN2O12S5 and a molecular weight of 1294.46 g/mol. Its IUPAC name is [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol.

Molecular Properties

Compound Name[2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol
PubChem CID158747819
Molecular FormulaC64H65BrN2O12S5
Molecular Weight1294.46 g/mol
Exact Mass1292.23
IUPAC Name[2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol
SMILESCOc1ccc(CO)c(S)c1.COc1ccc(CO)c2sc(-c3ccc(N)cc3)c(C)c12.COc1ccc(CO)c2sc(-c3ccc([N+](=O)[O-])cc3)c(C)c12.COc1ccc(CO)c2sc(Br)c(C)c12.COc1ccc(CO)c2scc(C)c12
InChIInChI=1S/C17H15NO4S.C17H17NO2S.C11H11BrO2S.C11H12O2S.C8H10O2S/c1-10-15-14(22-2)8-5-12(9-19)17(15)23-16(10)11-3-6-13(7-4-11)18(20)21;1-10-15-14(20-2)8-5-12(9-19)17(15)21-16(10)11-3-6-13(18)7-4-11;1-6-9-8(14-2)4-3-7(5-13)10(9)15-11(6)12;1-7-6-14-11-8(5-12)3-4-9(13-2)10(7)11;1-10-7-3-2-6(5-9)8(11)4-7/h3-8,19H,9H2,1-2H3;3-8,19H,9,18H2,1-2H3;3-4,13H,5H2,1-2H3;3-4,6,12H,5H2,1-2H3;2-4,9,11H,5H2,1H3
InChIKeyINCFACUGEXTCHH-UHFFFAOYSA-N
XLogP15.91
TPSA216.46 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001294.46
LogP ≤ 515.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol with MolForge

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Related Compounds

2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
2-methoxy-4-nitrobenzenethiol
CID 22148741
1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene
CID 14668878
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
2-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 16913165
1-bromo-4-nitrobenzene;2,4-dimethoxy-1-(4-nitrophenyl)benzene;4-(2,4-dimethoxyphenyl)aniline;(2,4-dimethoxyphenyl)boronic acid;4-(4-iodophenyl)benzene-1,3-diol;1-(4-iodophenyl)-2,4-dimethoxybenzene;tribromoborane
CID 161359191
[5-bromo-2-(4-nitrophenoxy)phenyl]methanol
CID 103600418
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
[2-(4-nitrophenyl)thiophen-3-yl]methanol
CID 134838391

Frequently Asked Questions

What is the IUPAC name of [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol?
The IUPAC name of [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol (CID 158747819) is [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol.
What is the SMILES notation for [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol?
The canonical SMILES for [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol is COc1ccc(CO)c(S)c1.COc1ccc(CO)c2sc(-c3ccc(N)cc3)c(C)c12.COc1ccc(CO)c2sc(-c3ccc([N+](=O)[O-])cc3)c(C)c12.COc1ccc(CO)c2sc(Br)c(C)c12.COc1ccc(CO)c2scc(C)c12.
What is the InChIKey of [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol?
The InChIKey is INCFACUGEXTCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S.C17H17NO2S.C11H11BrO2S.C11H12O2S.C8H10O2S/c1-10-15-14(22-2)8-5-12(9-19)17(15)23-16(10)11-3-6-13(7-4-11)18(20)21;1-10-15-14(20-2)8-5-12(9-19)17(15)21-16(10)11-3-6-13(18)7-4-11;1-6-9-8(14-2)4-3-7(5-13)10(9)15-11(6)12;1-7-6-14-11-8(5-12)3-4-9(13-2)10(7)11;1-10-7-3-2-6(5-9)8(11)4-7/h3-8,19H,9H2,1-2H3;3-8,19H,9,18H2,1-2H3;3-4,13H,5H2,1-2H3;3-4,6,12H,5H2,1-2H3;2-4,9,11H,5H2,1H3.
What are the key properties of [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol?
[2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol has a molecular weight of 1294.46 g/mol, XLogP of 15.91, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol is sourced from PubChem (CID 158747819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).