amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate

C26H24BrNO3S — CID 149470413

IUPACamino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate
SMILESCC1C=C(c2sccc2-c2cc(Br)ccc2OCc2ccccc2)C=CC1CC(=O)ON
InChIInChI=1S/C26H24BrNO3S/c1-17-13-20(8-7-19(17)14-25(29)31-28)26-22(11-12-32-26)23-15-21(27)9-10-24(23)30-16-18-5-3-2-4-6-18/h2-13,15,17,19H,14,16,28H2,1H3
InChIKeyZBGCQDZVPNNTKT-UHFFFAOYSA-N
MW510.45 g/mol
LogP6.77
Rot. Bonds7

About amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate

amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate (PubChem CID 149470413) has the molecular formula C26H24BrNO3S and a molecular weight of 510.45 g/mol. Its IUPAC name is amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Nameamino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate
PubChem CID149470413
Molecular FormulaC26H24BrNO3S
Molecular Weight510.45 g/mol
Exact Mass509.07
IUPAC Nameamino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate
SMILESCC1C=C(c2sccc2-c2cc(Br)ccc2OCc2ccccc2)C=CC1CC(=O)ON
InChIInChI=1S/C26H24BrNO3S/c1-17-13-20(8-7-19(17)14-25(29)31-28)26-22(11-12-32-26)23-15-21(27)9-10-24(23)30-16-18-5-3-2-4-6-18/h2-13,15,17,19H,14,16,28H2,1H3
InChIKeyZBGCQDZVPNNTKT-UHFFFAOYSA-N
XLogP6.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]pyridin-1-ium-3-yl]-2,2,2-trifluoroethanol chloride
CID 160603869
1-[5-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
CID 10166349
sodium 4-[3-(2-phenylmethoxyphenyl)thiophen-2-yl]benzoate
CID 23679676
[(1E,3E)-2-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6,6,6-trifluoro-5-hydroxy-4-methylhexa-1,3-dienyl]azanium
CID 142049324
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
5-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]pyridine-3-carboxylate
CID 18718074
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
4-[3-(5-chloro-2-phenylmethoxyphenyl)thiophen-2-yl]-N-methyl-N-(pyridin-1-ium-3-ylmethyl)benzamide chloride
CID 162305831
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824

Frequently Asked Questions

What is the IUPAC name of amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate (CID 149470413) is amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate is CC1C=C(c2sccc2-c2cc(Br)ccc2OCc2ccccc2)C=CC1CC(=O)ON.
What is the InChIKey of amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is ZBGCQDZVPNNTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrNO3S/c1-17-13-20(8-7-19(17)14-25(29)31-28)26-22(11-12-32-26)23-15-21(27)9-10-24(23)30-16-18-5-3-2-4-6-18/h2-13,15,17,19H,14,16,28H2,1H3.
What are the key properties of amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate?
amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 510.45 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[4-[3-(5-bromo-2-phenylmethoxyphenyl)thiophen-2-yl]-6-methylcyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 149470413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).