2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

C22H18BrFN2O2S — CID 46052275

IUPAC2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1ccc(Cn2c(C(=O)NCc3cccc(F)c3)cc3sc(Br)cc32)cc1
InChIInChI=1S/C22H18BrFN2O2S/c1-28-17-7-5-14(6-8-17)13-26-18-11-21(23)29-20(18)10-19(26)22(27)25-12-15-3-2-4-16(24)9-15/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyRXMRBUUGBGNBGD-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.59
Rot. Bonds6

About 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide

2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46052275) has the molecular formula C22H18BrFN2O2S and a molecular weight of 473.37 g/mol. Its IUPAC name is 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46052275
Molecular FormulaC22H18BrFN2O2S
Molecular Weight473.37 g/mol
Exact Mass472.03
IUPAC Name2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1ccc(Cn2c(C(=O)NCc3cccc(F)c3)cc3sc(Br)cc32)cc1
InChIInChI=1S/C22H18BrFN2O2S/c1-28-17-7-5-14(6-8-17)13-26-18-11-21(23)29-20(18)10-19(26)22(27)25-12-15-3-2-4-16(24)9-15/h2-11H,12-13H2,1H3,(H,25,27)
InChIKeyRXMRBUUGBGNBGD-UHFFFAOYSA-N
XLogP5.59
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42856692
N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289653
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848775
N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733
4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052185
2-bromo-4-[(2,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040086
N-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848710
4-[(3-fluorophenyl)methyl]-2-methyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46039597
2-bromo-4-[(3-methoxyphenyl)methyl]-N-(1-phenylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848786
2-chloro-4-ethyl-N-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 20877200
N-[(3-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052152

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 46052275) is 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is COc1ccc(Cn2c(C(=O)NCc3cccc(F)c3)cc3sc(Br)cc32)cc1.
What is the InChIKey of 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is RXMRBUUGBGNBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2O2S/c1-28-17-7-5-14(6-8-17)13-26-18-11-21(23)29-20(18)10-19(26)22(27)25-12-15-3-2-4-16(24)9-15/h2-11H,12-13H2,1H3,(H,25,27).
What are the key properties of 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 473.37 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46052275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).