ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid

C46H38N2O6S2 — CID 67186787

IUPACethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4ccc(OC)nc4)sc23)c1.COc1ccc(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)cn1
InChIInChI=1S/C24H21NO3S.C22H17NO3S/c1-3-28-24(26)19-8-4-6-17(13-19)21-9-5-7-18-14-20(29-23(18)21)12-16-10-11-22(27-2)25-15-16;1-26-20-9-8-14(13-23-20)10-18-12-16-5-3-7-19(21(16)27-18)15-4-2-6-17(11-15)22(24)25/h4-11,13-15H,3,12H2,1-2H3;2-9,11-13H,10H2,1H3,(H,24,25)
InChIKeyWHKXCLVICADYSZ-UHFFFAOYSA-N
MW778.95 g/mol
LogP11.00
Rot. Bonds11

About ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid

ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid (PubChem CID 67186787) has the molecular formula C46H38N2O6S2 and a molecular weight of 778.95 g/mol. Its IUPAC name is ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid
PubChem CID67186787
Molecular FormulaC46H38N2O6S2
Molecular Weight778.95 g/mol
Exact Mass778.22
IUPAC Nameethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2cccc3cc(Cc4ccc(OC)nc4)sc23)c1.COc1ccc(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)cn1
InChIInChI=1S/C24H21NO3S.C22H17NO3S/c1-3-28-24(26)19-8-4-6-17(13-19)21-9-5-7-18-14-20(29-23(18)21)12-16-10-11-22(27-2)25-15-16;1-26-20-9-8-14(13-23-20)10-18-12-16-5-3-7-19(21(16)27-18)15-4-2-6-17(11-15)22(24)25/h4-11,13-15H,3,12H2,1-2H3;2-9,11-13H,10H2,1H3,(H,24,25)
InChIKeyWHKXCLVICADYSZ-UHFFFAOYSA-N
XLogP11.00
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The IUPAC name of ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid (CID 67186787) is ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid.
What is the SMILES notation for ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The canonical SMILES for ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid is CCOC(=O)c1cccc(-c2cccc3cc(Cc4ccc(OC)nc4)sc23)c1.COc1ccc(Cc2cc3cccc(-c4cccc(C(=O)O)c4)c3s2)cn1.
What is the InChIKey of ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
The InChIKey is WHKXCLVICADYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3S.C22H17NO3S/c1-3-28-24(26)19-8-4-6-17(13-19)21-9-5-7-18-14-20(29-23(18)21)12-16-10-11-22(27-2)25-15-16;1-26-20-9-8-14(13-23-20)10-18-12-16-5-3-7-19(21(16)27-18)15-4-2-6-17(11-15)22(24)25/h4-11,13-15H,3,12H2,1-2H3;2-9,11-13H,10H2,1H3,(H,24,25).
What are the key properties of ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid?
ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid has a molecular weight of 778.95 g/mol, XLogP of 11.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoate;3-[2-[(6-methoxy-3-pyridinyl)methyl]-1-benzothiophen-7-yl]benzoic acid is sourced from PubChem (CID 67186787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).