2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide

C21H24BrN3O2S — CID 46039956

IUPAC2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(Cn2c(C(=O)NCCN3CCOCC3)cc3sc(Br)cc32)c1
InChIInChI=1S/C21H24BrN3O2S/c1-15-3-2-4-16(11-15)14-25-17-13-20(22)28-19(17)12-18(25)21(26)23-5-6-24-7-9-27-10-8-24/h2-4,11-13H,5-10,14H2,1H3,(H,23,26)
InChIKeyKKLRCEONPJSNHN-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.88
Rot. Bonds6

About 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide

2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46039956) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46039956
Molecular FormulaC21H24BrN3O2S
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC Name2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCc1cccc(Cn2c(C(=O)NCCN3CCOCC3)cc3sc(Br)cc32)c1
InChIInChI=1S/C21H24BrN3O2S/c1-15-3-2-4-16(11-15)14-25-17-13-20(22)28-19(17)12-18(25)21(26)23-5-6-24-7-9-27-10-8-24/h2-4,11-13H,5-10,14H2,1H3,(H,23,26)
InChIKeyKKLRCEONPJSNHN-UHFFFAOYSA-N
XLogP3.88
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)furo[2,3-b]pyrrole-5-carboxamide
CID 7235057
3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46052291
2-methyl-N-(2-morpholin-4-ylethyl)-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848667
4-[(E)-but-2-enyl]-2-methyl-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848686
N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
5-[(3-chlorophenyl)methyl]-12-methyl-N-(2-morpholin-4-ylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
CID 118159696
2-[(3-methylphenyl)methylsulfonylamino]-N-(2-morpholin-4-ylethyl)acetamide
CID 110285240
2-bromo-4-[(3-chlorophenyl)methyl]-N-cyclopropylthieno[3,2-b]pyrrole-5-carboxamide
CID 83289817
2-methyl-4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxylic acid
CID 46038790
4-methyl-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3242210
4-[(3-fluorophenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039597
N-[(3-methylphenyl)methyl]-2-(2-morpholin-4-ylethylamino)acetamide
CID 108994751

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46039956) is 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide is Cc1cccc(Cn2c(C(=O)NCCN3CCOCC3)cc3sc(Br)cc32)c1.
What is the InChIKey of 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is KKLRCEONPJSNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c1-15-3-2-4-16(11-15)14-25-17-13-20(22)28-19(17)12-18(25)21(26)23-5-6-24-7-9-27-10-8-24/h2-4,11-13H,5-10,14H2,1H3,(H,23,26).
What are the key properties of 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 462.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46039956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).