[3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid

C27H24BrNO4S — CID 162008667

IUPAC[3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(Br)cc1C(=O)O.NCc1cccc(-c2ccc(Cc3ccccc3)s2)c1
InChIInChI=1S/C18H17NS.C9H7BrO4/c19-13-15-7-4-8-16(11-15)18-10-9-17(20-18)12-14-5-2-1-3-6-14;1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h1-11H,12-13,19H2;2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyYTEFONHYGXRJHW-UHFFFAOYSA-N
MW538.46 g/mol
LogP6.62
Rot. Bonds6

About [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid

[3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 162008667) has the molecular formula C27H24BrNO4S and a molecular weight of 538.46 g/mol. Its IUPAC name is [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name[3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID162008667
Molecular FormulaC27H24BrNO4S
Molecular Weight538.46 g/mol
Exact Mass537.06
IUPAC Name[3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(Br)cc1C(=O)O.NCc1cccc(-c2ccc(Cc3ccccc3)s2)c1
InChIInChI=1S/C18H17NS.C9H7BrO4/c19-13-15-7-4-8-16(11-15)18-10-9-17(20-18)12-14-5-2-1-3-6-14;1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h1-11H,12-13,19H2;2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyYTEFONHYGXRJHW-UHFFFAOYSA-N
XLogP6.62
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid (CID 162008667) is [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cc(Br)cc1C(=O)O.NCc1cccc(-c2ccc(Cc3ccccc3)s2)c1.
What is the InChIKey of [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is YTEFONHYGXRJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NS.C9H7BrO4/c19-13-15-7-4-8-16(11-15)18-10-9-17(20-18)12-14-5-2-1-3-6-14;1-4-6(8(11)12)2-5(10)3-7(4)9(13)14/h1-11H,12-13,19H2;2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid?
[3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 538.46 g/mol, XLogP of 6.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-benzylthiophen-2-yl)phenyl]methanamine;5-bromo-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 162008667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).