1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid

C17H18BrNO4S2 — CID 3077485

IUPAC1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid
SMILESCN(C)Cc1ccccc1Sc1ccc(Br)s1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H14BrNS2.C4H4O4/c1-15(2)9-10-5-3-4-6-11(10)16-13-8-7-12(14)17-13;5-3(6)1-2-4(7)8/h3-8H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXHKYSBOSLISUON-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.44
Rot. Bonds6

About 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid

1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid (PubChem CID 3077485) has the molecular formula C17H18BrNO4S2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid
PubChem CID3077485
Molecular FormulaC17H18BrNO4S2
Molecular Weight444.37 g/mol
Exact Mass442.99
IUPAC Name1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid
SMILESCN(C)Cc1ccccc1Sc1ccc(Br)s1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H14BrNS2.C4H4O4/c1-15(2)9-10-5-3-4-6-11(10)16-13-8-7-12(14)17-13;5-3(6)1-2-4(7)8/h3-8H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyXHKYSBOSLISUON-UHFFFAOYSA-N
XLogP4.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid 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 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid (CID 3077485) is 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid is CN(C)Cc1ccccc1Sc1ccc(Br)s1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid?
The InChIKey is XHKYSBOSLISUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS2.C4H4O4/c1-15(2)9-10-5-3-4-6-11(10)16-13-8-7-12(14)17-13;5-3(6)1-2-4(7)8/h3-8H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid?
1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid has a molecular weight of 444.37 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;but-2-enedioic acid is sourced from PubChem (CID 3077485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).