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

C36H41N5O4S2 — CID 25031009

IUPAC6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCOC(CN(C)C)C4)ccc3n2)s1
InChIInChI=1S/C36H41N5O4S2/c1-21-34(46-22(2)37-21)28-13-10-24-16-25(11-12-27(24)38-28)33-32(23-8-6-5-7-9-23)35-29(17-30(47-35)36(43)44)41(33)20-31(42)40-14-15-45-26(19-40)18-39(3)4/h10-13,16-17,23,26H,5-9,14-15,18-20H2,1-4H3,(H,43,44)
InChIKeyYEZTUZRHQPVJGV-UHFFFAOYSA-N
MW671.89 g/mol
LogP7.19
Rot. Bonds8

About 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (PubChem CID 25031009) has the molecular formula C36H41N5O4S2 and a molecular weight of 671.89 g/mol. Its IUPAC name is 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
PubChem CID25031009
Molecular FormulaC36H41N5O4S2
Molecular Weight671.89 g/mol
Exact Mass671.26
IUPAC Name6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
SMILESCc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCOC(CN(C)C)C4)ccc3n2)s1
InChIInChI=1S/C36H41N5O4S2/c1-21-34(46-22(2)37-21)28-13-10-24-16-25(11-12-27(24)38-28)33-32(23-8-6-5-7-9-23)35-29(17-30(47-35)36(43)44)41(33)20-31(42)40-14-15-45-26(19-40)18-39(3)4/h10-13,16-17,23,26H,5-9,14-15,18-20H2,1-4H3,(H,43,44)
InChIKeyYEZTUZRHQPVJGV-UHFFFAOYSA-N
XLogP7.19
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.89
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-6-carboxylic acid
CID 11512861
3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid
CID 11563785
6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 59669889
2-[3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-6-(2H-tetrazol-5-yl)indol-1-yl]-1-morpholin-4-ylethanone
CID 11707210
3-cyclohexyl-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
CID 11534840
6-(cyclohexen-1-yl)-4-(2-cyclohexylprop-2-enyl)-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 89302939
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
6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 143611963
6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 143611877
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 59669927
4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide
CID 69226062
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

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid (CID 25031009) is 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is Cc1nc(C)c(-c2ccc3cc(-c4c(C5CCCCC5)c5sc(C(=O)O)cc5n4CC(=O)N4CCOC(CN(C)C)C4)ccc3n2)s1.
What is the InChIKey of 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid?
The InChIKey is YEZTUZRHQPVJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4S2/c1-21-34(46-22(2)37-21)28-13-10-24-16-25(11-12-27(24)38-28)33-32(23-8-6-5-7-9-23)35-29(17-30(47-35)36(43)44)41(33)20-31(42)40-14-15-45-26(19-40)18-39(3)4/h10-13,16-17,23,26H,5-9,14-15,18-20H2,1-4H3,(H,43,44).
What are the key properties of 6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)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-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid has a molecular weight of 671.89 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 25031009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).