6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

C36H37FN4O4S — CID 59669913

IUPAC6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(Cn1c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21)NCCN1CCOCC1
InChIInChI=1S/C36H37FN4O4S/c37-27-10-6-23(7-11-27)28-12-8-25-20-26(9-13-29(25)39-28)34-33(24-4-2-1-3-5-24)35-30(21-31(46-35)36(43)44)41(34)22-32(42)38-14-15-40-16-18-45-19-17-40/h6-13,20-21,24H,1-5,14-19,22H2,(H,38,42)(H,43,44)
InChIKeyOXSYOFUOTPSBDD-UHFFFAOYSA-N
MW640.78 g/mol
LogP6.92
Rot. Bonds9

About 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669913) has the molecular formula C36H37FN4O4S and a molecular weight of 640.78 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID59669913
Molecular FormulaC36H37FN4O4S
Molecular Weight640.78 g/mol
Exact Mass640.25
IUPAC Name6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESO=C(Cn1c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21)NCCN1CCOCC1
InChIInChI=1S/C36H37FN4O4S/c37-27-10-6-23(7-11-27)28-12-8-25-20-26(9-13-29(25)39-28)34-33(24-4-2-1-3-5-24)35-30(21-31(46-35)36(43)44)41(34)22-32(42)38-14-15-40-16-18-45-19-17-40/h6-13,20-21,24H,1-5,14-19,22H2,(H,38,42)(H,43,44)
InChIKeyOXSYOFUOTPSBDD-UHFFFAOYSA-N
XLogP6.92
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669913) is 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is O=C(Cn1c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)c(C2CCCCC2)c2sc(C(=O)O)cc21)NCCN1CCOCC1.
What is the InChIKey of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is OXSYOFUOTPSBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O4S/c37-27-10-6-23(7-11-27)28-12-8-25-20-26(9-13-29(25)39-28)34-33(24-4-2-1-3-5-24)35-30(21-31(46-35)36(43)44)41(34)22-32(42)38-14-15-40-16-18-45-19-17-40/h6-13,20-21,24H,1-5,14-19,22H2,(H,38,42)(H,43,44).
What are the key properties of 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 640.78 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).