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

C22H18BrFN2OS — CID 46040303

IUPACN-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc2scc(Br)c2n1Cc1ccccc1F
InChIInChI=1S/C22H18BrFN2OS/c1-25(12-15-7-3-2-4-8-15)22(27)19-11-20-21(17(23)14-28-20)26(19)13-16-9-5-6-10-18(16)24/h2-11,14H,12-13H2,1H3
InChIKeyDCYJOWODNYZJSS-UHFFFAOYSA-N
MW457.37 g/mol
LogP5.92
Rot. Bonds5

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

N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46040303) has the molecular formula C22H18BrFN2OS and a molecular weight of 457.37 g/mol. Its IUPAC name is N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46040303
Molecular FormulaC22H18BrFN2OS
Molecular Weight457.37 g/mol
Exact Mass456.03
IUPAC NameN-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc2scc(Br)c2n1Cc1ccccc1F
InChIInChI=1S/C22H18BrFN2OS/c1-25(12-15-7-3-2-4-8-15)22(27)19-11-20-21(17(23)14-28-20)26(19)13-16-9-5-6-10-18(16)24/h2-11,14H,12-13H2,1H3
InChIKeyDCYJOWODNYZJSS-UHFFFAOYSA-N
XLogP5.92
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848840
N-benzyl-4-[(2-fluorophenyl)methyl]-N,2-dimethylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039387
3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848829
3-bromo-N-[(2-fluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040434
3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46052309
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848847
3-bromo-4-[(2-fluorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 93327610
1-[(2-fluorophenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2-carboxamide
CID 86852407
3-bromo-N-[2-(2-methoxyphenyl)ethyl]-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040544
4-benzyl-3-bromo-N-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 42848846
3-bromo-4-[(2-methoxyphenyl)methyl]-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040537
3-N-benzyl-1-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109054502

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide (CID 46040303) is N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide is CN(Cc1ccccc1)C(=O)c1cc2scc(Br)c2n1Cc1ccccc1F.
What is the InChIKey of N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is DCYJOWODNYZJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2OS/c1-25(12-15-7-3-2-4-8-15)22(27)19-11-20-21(17(23)14-28-20)26(19)13-16-9-5-6-10-18(16)24/h2-11,14H,12-13H2,1H3.
What are the key properties of N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 457.37 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46040303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).