4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide

C22H19BrN2OS — CID 46040335

IUPAC4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCC(NC(=O)c1cc2scc(Br)c2n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19BrN2OS/c1-15(17-10-6-3-7-11-17)24-22(26)19-12-20-21(18(23)14-27-20)25(19)13-16-8-4-2-5-9-16/h2-12,14-15H,13H2,1H3,(H,24,26)
InChIKeyBOGFZDZWWCFRCW-UHFFFAOYSA-N
MW439.38 g/mol
LogP6.00
Rot. Bonds5

About 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide

4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040335) has the molecular formula C22H19BrN2OS and a molecular weight of 439.38 g/mol. Its IUPAC name is 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040335
Molecular FormulaC22H19BrN2OS
Molecular Weight439.38 g/mol
Exact Mass438.04
IUPAC Name4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
SMILESCC(NC(=O)c1cc2scc(Br)c2n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19BrN2OS/c1-15(17-10-6-3-7-11-17)24-22(26)19-12-20-21(18(23)14-27-20)25(19)13-16-8-4-2-5-9-16/h2-12,14-15H,13H2,1H3,(H,24,26)
InChIKeyBOGFZDZWWCFRCW-UHFFFAOYSA-N
XLogP6.00
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-[(1S)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 51889638
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848847
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
3-bromo-N-ethyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040349
4-[(4-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46156383
2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848786
7-benzyl-1,3-dimethyl-2,4-dioxo-N-[(1R)-1-phenylethyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 42217337
N-benzhydryl-4-benzylthieno[3,2-b]pyrrole-5-carboxamide
CID 3225191
3-bromo-N-[(2-fluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040434
4-(cyclopropylmethyl)-N-[(1S)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93324428
3-bromo-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289663

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide (CID 46040335) is 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide is CC(NC(=O)c1cc2scc(Br)c2n1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is BOGFZDZWWCFRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2OS/c1-15(17-10-6-3-7-11-17)24-22(26)19-12-20-21(18(23)14-27-20)25(19)13-16-8-4-2-5-9-16/h2-12,14-15H,13H2,1H3,(H,24,26).
What are the key properties of 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide?
4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 439.38 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-bromo-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).