6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

C33H33FN4O4S2 — CID 59669865

IUPAC6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCOCC4)cc(F)c3n2)s1
InChIInChI=1S/C33H33FN4O4S2/c1-18-31(43-19(2)35-18)24-9-8-21-14-22(15-23(34)29(21)36-24)30-28(20-6-4-3-5-7-20)32-25(16-26(44-32)33(40)41)38(30)17-27(39)37-10-12-42-13-11-37/h8-9,14-16,20H,3-7,10-13,17H2,1-2H3,(H,40,41)
InChIKeyOOOJHBSWFVLXCI-UHFFFAOYSA-N
MW632.78 g/mol
LogP7.40
Rot. Bonds6

About 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid

6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669865) has the molecular formula C33H33FN4O4S2 and a molecular weight of 632.78 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID59669865
Molecular FormulaC33H33FN4O4S2
Molecular Weight632.78 g/mol
Exact Mass632.19
IUPAC Name6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCOCC4)cc(F)c3n2)s1
InChIInChI=1S/C33H33FN4O4S2/c1-18-31(43-19(2)35-18)24-9-8-21-14-22(15-23(34)29(21)36-24)30-28(20-6-4-3-5-7-20)32-25(16-26(44-32)33(40)41)38(30)17-27(39)37-10-12-42-13-11-37/h8-9,14-16,20H,3-7,10-13,17H2,1-2H3,(H,40,41)
InChIKeyOOOJHBSWFVLXCI-UHFFFAOYSA-N
XLogP7.40
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-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-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669865) is 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCOCC4)cc(F)c3n2)s1.
What is the InChIKey of 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is OOOJHBSWFVLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN4O4S2/c1-18-31(43-19(2)35-18)24-9-8-21-14-22(15-23(34)29(21)36-24)30-28(20-6-4-3-5-7-20)32-25(16-26(44-32)33(40)41)38(30)17-27(39)37-10-12-42-13-11-37/h8-9,14-16,20H,3-7,10-13,17H2,1-2H3,(H,40,41).
What are the key properties of 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 632.78 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)-8-fluoroquinolin-6-yl]-4-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).