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

C17H16BrNO4S2-2 — CID 20841231

IUPAC1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate
SMILESCN(C)Cc1ccccc1Sc1ccc(Br)s1.O=C([O-])/C=C\C(=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)/p-2/b;2-1-
InChIKeyXHKYSBOSLISUON-BTJKTKAUSA-L
MW442.36 g/mol
LogP1.77
Rot. Bonds6

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

1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate (PubChem CID 20841231) has the molecular formula C17H16BrNO4S2-2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate
PubChem CID20841231
Molecular FormulaC17H16BrNO4S2-2
Molecular Weight442.36 g/mol
Exact Mass440.97
IUPAC Name1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate
SMILESCN(C)Cc1ccccc1Sc1ccc(Br)s1.O=C([O-])/C=C\C(=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)/p-2/b;2-1-
InChIKeyXHKYSBOSLISUON-BTJKTKAUSA-L
XLogP1.77
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate (CID 20841231) is 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate is CN(C)Cc1ccccc1Sc1ccc(Br)s1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate?
The InChIKey is XHKYSBOSLISUON-BTJKTKAUSA-L. 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)/p-2/b;2-1-.
What are the key properties of 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate?
1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate has a molecular weight of 442.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)sulfanylphenyl]-N,N-dimethylmethanamine;(Z)-but-2-enedioate is sourced from PubChem (CID 20841231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).