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

C23H20BrFN2O3S — CID 42856692

IUPAC2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1cc(Cn2c(C(=O)NCc3cccc(F)c3)cc3sc(Br)cc32)cc(OC)c1
InChIInChI=1S/C23H20BrFN2O3S/c1-29-17-7-15(8-18(9-17)30-2)13-27-19-11-22(24)31-21(19)10-20(27)23(28)26-12-14-4-3-5-16(25)6-14/h3-11H,12-13H2,1-2H3,(H,26,28)
InChIKeyFCQVAVBEIRPVTA-UHFFFAOYSA-N
MW503.39 g/mol
LogP5.60
Rot. Bonds7

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

2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 42856692) has the molecular formula C23H20BrFN2O3S and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
PubChem CID42856692
Molecular FormulaC23H20BrFN2O3S
Molecular Weight503.39 g/mol
Exact Mass502.04
IUPAC Name2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
SMILESCOc1cc(Cn2c(C(=O)NCc3cccc(F)c3)cc3sc(Br)cc32)cc(OC)c1
InChIInChI=1S/C23H20BrFN2O3S/c1-29-17-7-15(8-18(9-17)30-2)13-27-19-11-22(24)31-21(19)10-20(27)23(28)26-12-14-4-3-5-16(25)6-14/h3-11H,12-13H2,1-2H3,(H,26,28)
InChIKeyFCQVAVBEIRPVTA-UHFFFAOYSA-N
XLogP5.60
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052275
4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052185
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848775
N-benzyl-2-bromo-4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83289653
N,4-dibenzyl-2-bromothieno[3,2-b]pyrrole-5-carboxamide
CID 46039899
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
N-benzyl-4-[(4-methoxyphenyl)methyl]-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848733
2-chloro-4-ethyl-N-[(3-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 20877200
2-bromo-4-[(2-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848748

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide (CID 42856692) is 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is COc1cc(Cn2c(C(=O)NCc3cccc(F)c3)cc3sc(Br)cc32)cc(OC)c1.
What is the InChIKey of 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is FCQVAVBEIRPVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O3S/c1-29-17-7-15(8-18(9-17)30-2)13-27-19-11-22(24)31-21(19)10-20(27)23(28)26-12-14-4-3-5-16(25)6-14/h3-11H,12-13H2,1-2H3,(H,26,28).
What are the key properties of 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide?
2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 503.39 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3,5-dimethoxyphenyl)methyl]-N-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 42856692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).