5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

C37H33FN4O5S — CID 69222714

IUPAC5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)NCCN4CCOCC4)ccc3n2)c(F)c1
InChIInChI=1S/C37H33FN4O5S/c1-46-26-9-10-27(28(38)20-26)30-12-7-24-19-25(8-11-29(24)40-30)35-34(23-5-3-2-4-6-23)36-31(21-32(48-36)37(44)45)42(35)22-33(43)39-13-14-41-15-17-47-18-16-41/h2-12,19-21H,13-18,22H2,1H3,(H,39,43)(H,44,45)
InChIKeyBDWOGQXUPSOFFZ-UHFFFAOYSA-N
MW664.76 g/mol
LogP6.55
Rot. Bonds10

About 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid

5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 69222714) has the molecular formula C37H33FN4O5S and a molecular weight of 664.76 g/mol. Its IUPAC name is 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID69222714
Molecular FormulaC37H33FN4O5S
Molecular Weight664.76 g/mol
Exact Mass664.22
IUPAC Name5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)NCCN4CCOCC4)ccc3n2)c(F)c1
InChIInChI=1S/C37H33FN4O5S/c1-46-26-9-10-27(28(38)20-26)30-12-7-24-19-25(8-11-29(24)40-30)35-34(23-5-3-2-4-6-23)36-31(21-32(48-36)37(44)45)42(35)22-33(43)39-13-14-41-15-17-47-18-16-41/h2-12,19-21H,13-18,22H2,1H3,(H,39,43)(H,44,45)
InChIKeyBDWOGQXUPSOFFZ-UHFFFAOYSA-N
XLogP6.55
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 69225665
5-[2-(4-methoxyphenyl)quinolin-6-yl]-4-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 69224965
6-cyclohexyl-5-[2-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 24824387
5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 69225659
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
2-(2-methylbenzimidazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 848727
2-[3-cyclohexyl-2-[2-(3-methoxyphenyl)quinolin-6-yl]indol-1-yl]-1-morpholin-4-ylethanone
CID 141146520
2-fluoro-4-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 154794863
2-(4-methoxyphenyl)-3-methyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 1220212
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 108994922
3-cyano-6-methoxy-N-(2-morpholin-4-ylethyl)-4-phenylisoquinoline-1-carboxamide
CID 68519679
N-(2-morpholin-4-ylethyl)-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide
CID 3442010

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid (CID 69222714) is 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is COc1ccc(-c2ccc3cc(-c4c(-c5ccccc5)c5sc(C(=O)O)cc5n4CC(=O)NCCN4CCOCC4)ccc3n2)c(F)c1.
What is the InChIKey of 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is BDWOGQXUPSOFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN4O5S/c1-46-26-9-10-27(28(38)20-26)30-12-7-24-19-25(8-11-29(24)40-30)35-34(23-5-3-2-4-6-23)36-31(21-32(48-36)37(44)45)42(35)22-33(43)39-13-14-41-15-17-47-18-16-41/h2-12,19-21H,13-18,22H2,1H3,(H,39,43)(H,44,45).
What are the key properties of 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid?
5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 664.76 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluoro-4-methoxyphenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-6-phenylthieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69222714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).