2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid

C55H48N2O7S3 — CID 146345626

IUPAC2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)C2CCCCC2)c2c(C(=O)O)cc(-c3sc4ccc(-c5ccc6sc(-c7cc(C(=O)O)c8c(O[C@@H](C)c9ccccc9)ccc(C)c8n7)c(C)c6c5)cc4c3C)nc12
InChIInChI=1S/C55H48N2O7S3/c1-6-33-20-24-47(67(62,63)37-15-11-8-12-16-37)49-41(55(60)61)28-43(57-51(33)49)53-31(4)39-26-36(19-23-46(39)66-53)35-18-22-45-38(25-35)30(3)52(65-45)42-27-40(54(58)59)48-44(21-17-29(2)50(48)56-42)64-32(5)34-13-9-7-10-14-34/h7,9-10,13-14,17-28,32,37H,6,8,11-12,15-16H2,1-5H3,(H,58,59)(H,60,61)/t32-/m0/s1
InChIKeyQTIQECBQBVFCDB-YTTGMZPUSA-N
MW945.20 g/mol
LogP14.34
Rot. Bonds11

About 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid

2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid (PubChem CID 146345626) has the molecular formula C55H48N2O7S3 and a molecular weight of 945.20 g/mol. Its IUPAC name is 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
PubChem CID146345626
Molecular FormulaC55H48N2O7S3
Molecular Weight945.20 g/mol
Exact Mass944.26
IUPAC Name2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)C2CCCCC2)c2c(C(=O)O)cc(-c3sc4ccc(-c5ccc6sc(-c7cc(C(=O)O)c8c(O[C@@H](C)c9ccccc9)ccc(C)c8n7)c(C)c6c5)cc4c3C)nc12
InChIInChI=1S/C55H48N2O7S3/c1-6-33-20-24-47(67(62,63)37-15-11-8-12-16-37)49-41(55(60)61)28-43(57-51(33)49)53-31(4)39-26-36(19-23-46(39)66-53)35-18-22-45-38(25-35)30(3)52(65-45)42-27-40(54(58)59)48-44(21-17-29(2)50(48)56-42)64-32(5)34-13-9-7-10-14-34/h7,9-10,13-14,17-28,32,37H,6,8,11-12,15-16H2,1-5H3,(H,58,59)(H,60,61)/t32-/m0/s1
InChIKeyQTIQECBQBVFCDB-YTTGMZPUSA-N
XLogP14.34
TPSA143.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.20
LogP ≤ 514.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid (CID 146345626) is 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid is CCc1ccc(S(=O)(=O)C2CCCCC2)c2c(C(=O)O)cc(-c3sc4ccc(-c5ccc6sc(-c7cc(C(=O)O)c8c(O[C@@H](C)c9ccccc9)ccc(C)c8n7)c(C)c6c5)cc4c3C)nc12.
What is the InChIKey of 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The InChIKey is QTIQECBQBVFCDB-YTTGMZPUSA-N. The full InChI is InChI=1S/C55H48N2O7S3/c1-6-33-20-24-47(67(62,63)37-15-11-8-12-16-37)49-41(55(60)61)28-43(57-51(33)49)53-31(4)39-26-36(19-23-46(39)66-53)35-18-22-45-38(25-35)30(3)52(65-45)42-27-40(54(58)59)48-44(21-17-29(2)50(48)56-42)64-32(5)34-13-9-7-10-14-34/h7,9-10,13-14,17-28,32,37H,6,8,11-12,15-16H2,1-5H3,(H,58,59)(H,60,61)/t32-/m0/s1.
What are the key properties of 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid has a molecular weight of 945.20 g/mol, XLogP of 14.34, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 146345626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).