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

C17H15BrF2N2OS — CID 46052309

IUPAC3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCN(C)C(=O)c1cc2scc(Br)c2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H15BrF2N2OS/c1-3-21(2)17(23)14-7-15-16(11(18)9-24-15)22(14)8-10-4-5-12(19)13(20)6-10/h4-7,9H,3,8H2,1-2H3
InChIKeyHNLKJDSGIDIWQG-UHFFFAOYSA-N
MW413.29 g/mol
LogP4.88
Rot. Bonds4

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

3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 46052309) has the molecular formula C17H15BrF2N2OS and a molecular weight of 413.29 g/mol. Its IUPAC name is 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID46052309
Molecular FormulaC17H15BrF2N2OS
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC Name3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCN(C)C(=O)c1cc2scc(Br)c2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H15BrF2N2OS/c1-3-21(2)17(23)14-7-15-16(11(18)9-24-15)22(14)8-10-4-5-12(19)13(20)6-10/h4-7,9H,3,8H2,1-2H3
InChIKeyHNLKJDSGIDIWQG-UHFFFAOYSA-N
XLogP4.88
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(cyclopropylmethyl)-4-[(3,4-difluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040468
N-benzyl-3-bromo-4-[(2-fluorophenyl)methyl]-N-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46040303
3-bromo-N-ethyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46040349
N-benzyl-3-bromo-N-methyl-4-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848840
4-benzyl-3-bromo-N-[2-(dimethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848847
3-bromo-4-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848829
3-bromo-4-[(3-methylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 83287267
3-bromo-4-[(3-methylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46052291
[3-bromo-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrol-5-yl]-morpholin-4-ylmethanone
CID 46040359
3-bromo-4-[(4-fluorophenyl)methyl]-N-(2-pyridin-2-ylethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 46040322
4-[(3,4-difluorophenyl)methyl]-N-ethyl-2-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 46039675
3-bromo-4-ethyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848856

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide (CID 46052309) is 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide is CCN(C)C(=O)c1cc2scc(Br)c2n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is HNLKJDSGIDIWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2OS/c1-3-21(2)17(23)14-7-15-16(11(18)9-24-15)22(14)8-10-4-5-12(19)13(20)6-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide?
3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 413.29 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,4-difluorophenyl)methyl]-N-ethyl-N-methylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 46052309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).