4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide

C12H16Br2N2OS — CID 78942000

IUPAC4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCC(CN(C)C(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C12H16Br2N2OS/c1-15-4-3-8(6-15)7-16(2)12(17)10-5-9(13)11(14)18-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyDSROADDIFTWLKG-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.30
Rot. Bonds3

About 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide

4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide (PubChem CID 78942000) has the molecular formula C12H16Br2N2OS and a molecular weight of 396.15 g/mol. Its IUPAC name is 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
PubChem CID78942000
Molecular FormulaC12H16Br2N2OS
Molecular Weight396.15 g/mol
Exact Mass393.94
IUPAC Name4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCC(CN(C)C(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C12H16Br2N2OS/c1-15-4-3-8(6-15)7-16(2)12(17)10-5-9(13)11(14)18-10/h5,8H,3-4,6-7H2,1-2H3
InChIKeyDSROADDIFTWLKG-UHFFFAOYSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide (CID 78942000) is 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide is CN1CCC(CN(C)C(=O)c2cc(Br)c(Br)s2)C1.
What is the InChIKey of 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
The InChIKey is DSROADDIFTWLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2OS/c1-15-4-3-8(6-15)7-16(2)12(17)10-5-9(13)11(14)18-10/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide?
4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide has a molecular weight of 396.15 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 78942000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).