5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C46H49ClN4O4S — CID 25031909

About 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 25031909) has the molecular formula C46H49ClN4O4S and a molecular weight of 789.44 g/mol. Its IUPAC name is 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• PubChem CID: 25031909
• Molecular Formula: C46H49ClN4O4S
• Molecular Weight: 789.44 g/mol
• Exact Mass: 788.32
• IUPAC Name: 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
• SMILES: CCN(CC)C1CCN(C(=O)Cn2c(-c3ccc4nc(-c5cc(OC)ccc5-c5ccc(Cl)cc5)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C46H49ClN4O4S/c1-4-49(5-2)34-21-23-50(24-22-34)42(52)28-51-40-27-41(46(53)54)56-45(40)43(30-9-7-6-8-10-30)44(51)32-14-19-38-31(25-32)13-20-39(48-38)37-26-35(55-3)17-18-36(37)29-11-15-33(47)16-12-29/h11-20,25-27,30,34H,4-10,21-24,28H2,1-3H3,(H,53,54)
• InChIKey: MJLNVKUWFHTMBF-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.44
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The IUPAC name of 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 25031909) is 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The canonical SMILES for 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is CCN(CC)C1CCN(C(=O)Cn2c(-c3ccc4nc(-c5cc(OC)ccc5-c5ccc(Cl)cc5)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)CC1.

What is the InChIKey of 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

The InChIKey is MJLNVKUWFHTMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49ClN4O4S/c1-4-49(5-2)34-21-23-50(24-22-34)42(52)28-51-40-27-41(46(53)54)56-45(40)43(30-9-7-6-8-10-30)44(51)32-14-19-38-31(25-32)13-20-39(48-38)37-26-35(55-3)17-18-36(37)29-11-15-33(47)16-12-29/h11-20,25-27,30,34H,4-10,21-24,28H2,1-3H3,(H,53,54).

What are the key properties of 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?

5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 789.44 g/mol, XLogP of 10.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 25031909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).