5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid

C25H22BrNO3S — CID 167174573

IUPAC5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3ccc(Br)cc3)cc12
InChIInChI=1S/C25H22BrNO3S/c1-17-22-15-21(11-12-23(22)30-24(17)25(28)29)31-27(14-13-18-5-3-2-4-6-18)16-19-7-9-20(26)10-8-19/h2-12,15H,13-14,16H2,1H3,(H,28,29)
InChIKeyHXFVYDPDUMKMPX-UHFFFAOYSA-N
MW496.43 g/mol
LogP6.95
Rot. Bonds8

About 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid

5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174573) has the molecular formula C25H22BrNO3S and a molecular weight of 496.43 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID167174573
Molecular FormulaC25H22BrNO3S
Molecular Weight496.43 g/mol
Exact Mass495.05
IUPAC Name5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3ccc(Br)cc3)cc12
InChIInChI=1S/C25H22BrNO3S/c1-17-22-15-21(11-12-23(22)30-24(17)25(28)29)31-27(14-13-18-5-3-2-4-6-18)16-19-7-9-20(26)10-8-19/h2-12,15H,13-14,16H2,1H3,(H,28,29)
InChIKeyHXFVYDPDUMKMPX-UHFFFAOYSA-N
XLogP6.95
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid (CID 167174573) is 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3ccc(Br)cc3)cc12.
What is the InChIKey of 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is HXFVYDPDUMKMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO3S/c1-17-22-15-21(11-12-23(22)30-24(17)25(28)29)31-27(14-13-18-5-3-2-4-6-18)16-19-7-9-20(26)10-8-19/h2-12,15H,13-14,16H2,1H3,(H,28,29).
What are the key properties of 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid?
5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 496.43 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl-(2-phenylethyl)amino]sulfanyl-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).