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

C37H39FN4O4S — CID 59669890

IUPAC6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)CC1CN(C(=O)Cn2c(-c3ccc4nc(-c5ccccc5F)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)CCO1
InChIInChI=1S/C37H39FN4O4S/c1-40(2)20-26-21-41(16-17-46-26)33(43)22-42-31-19-32(37(44)45)47-36(31)34(23-8-4-3-5-9-23)35(42)25-13-14-29-24(18-25)12-15-30(39-29)27-10-6-7-11-28(27)38/h6-7,10-15,18-19,23,26H,3-5,8-9,16-17,20-22H2,1-2H3,(H,44,45)
InChIKeyIHDJOUDJOUYYMF-UHFFFAOYSA-N
MW654.81 g/mol
LogP7.26
Rot. Bonds8

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

6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 59669890) has the molecular formula C37H39FN4O4S and a molecular weight of 654.81 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID59669890
Molecular FormulaC37H39FN4O4S
Molecular Weight654.81 g/mol
Exact Mass654.27
IUPAC Name6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCN(C)CC1CN(C(=O)Cn2c(-c3ccc4nc(-c5ccccc5F)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)CCO1
InChIInChI=1S/C37H39FN4O4S/c1-40(2)20-26-21-41(16-17-46-26)33(43)22-42-31-19-32(37(44)45)47-36(31)34(23-8-4-3-5-9-23)35(42)25-13-14-29-24(18-25)12-15-30(39-29)27-10-6-7-11-28(27)38/h6-7,10-15,18-19,23,26H,3-5,8-9,16-17,20-22H2,1-2H3,(H,44,45)
InChIKeyIHDJOUDJOUYYMF-UHFFFAOYSA-N
XLogP7.26
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The IUPAC name of 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 59669890) is 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The canonical SMILES for 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is CN(C)CC1CN(C(=O)Cn2c(-c3ccc4nc(-c5ccccc5F)ccc4c3)c(C3CCCCC3)c3sc(C(=O)O)cc32)CCO1.
What is the InChIKey of 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is IHDJOUDJOUYYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O4S/c1-40(2)20-26-21-41(16-17-46-26)33(43)22-42-31-19-32(37(44)45)47-36(31)34(23-8-4-3-5-9-23)35(42)25-13-14-29-24(18-25)12-15-30(39-29)27-10-6-7-11-28(27)38/h6-7,10-15,18-19,23,26H,3-5,8-9,16-17,20-22H2,1-2H3,(H,44,45).
What are the key properties of 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 654.81 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59669890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).