4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

C18H20BrN3OS — CID 42848847

IUPAC4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(C)CCNC(=O)c1cc2scc(Br)c2n1Cc1ccccc1
InChIInChI=1S/C18H20BrN3OS/c1-21(2)9-8-20-18(23)15-10-16-17(14(19)12-24-16)22(15)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,23)
InChIKeyMCXGZRRKJLOEQW-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.81
Rot. Bonds6

About 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42848847) has the molecular formula C18H20BrN3OS and a molecular weight of 406.35 g/mol. Its IUPAC name is 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID42848847
Molecular FormulaC18H20BrN3OS
Molecular Weight406.35 g/mol
Exact Mass405.05
IUPAC Name4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(C)CCNC(=O)c1cc2scc(Br)c2n1Cc1ccccc1
InChIInChI=1S/C18H20BrN3OS/c1-21(2)9-8-20-18(23)15-10-16-17(14(19)12-24-16)22(15)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,23)
InChIKeyMCXGZRRKJLOEQW-UHFFFAOYSA-N
XLogP3.81
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040335
3-bromo-N-ethyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040349
N-benzyl-3-bromo-4-propylthieno[3,2-b]pyrrole-5-carboxamide
CID 83281975
3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46052291
3-bromo-N-[(2-fluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040434
3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040322
3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040544
N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040303
3-bromo-4-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040353
3-bromo-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289663
3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848829

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 42848847) is 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is CN(C)CCNC(=O)c1cc2scc(Br)c2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is MCXGZRRKJLOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3OS/c1-21(2)9-8-20-18(23)15-10-16-17(14(19)12-24-16)22(15)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,23).
What are the key properties of 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 406.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42848847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).