2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid

C29H28BrNO6S — CID 68833977

IUPAC2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
SMILESCOC(=O)c1sc(-c2cccc(N(C(=O)C=Cc3ccccc3)C3CCCCC3)c2)c(Br)c1OCC(=O)O
InChIInChI=1S/C29H28BrNO6S/c1-36-29(35)28-26(37-18-24(33)34)25(30)27(38-28)20-11-8-14-22(17-20)31(21-12-6-3-7-13-21)23(32)16-15-19-9-4-2-5-10-19/h2,4-5,8-11,14-17,21H,3,6-7,12-13,18H2,1H3,(H,33,34)
InChIKeyLPCORENYYWAALQ-UHFFFAOYSA-N
MW598.52 g/mol
LogP6.81
Rot. Bonds9

About 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid

2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid (PubChem CID 68833977) has the molecular formula C29H28BrNO6S and a molecular weight of 598.52 g/mol. Its IUPAC name is 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
PubChem CID68833977
Molecular FormulaC29H28BrNO6S
Molecular Weight598.52 g/mol
Exact Mass597.08
IUPAC Name2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
SMILESCOC(=O)c1sc(-c2cccc(N(C(=O)C=Cc3ccccc3)C3CCCCC3)c2)c(Br)c1OCC(=O)O
InChIInChI=1S/C29H28BrNO6S/c1-36-29(35)28-26(37-18-24(33)34)25(30)27(38-28)20-11-8-14-22(17-20)31(21-12-6-3-7-13-21)23(32)16-15-19-9-4-2-5-10-19/h2,4-5,8-11,14-17,21H,3,6-7,12-13,18H2,1H3,(H,33,34)
InChIKeyLPCORENYYWAALQ-UHFFFAOYSA-N
XLogP6.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?
The IUPAC name of 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid (CID 68833977) is 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?
The canonical SMILES for 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid is COC(=O)c1sc(-c2cccc(N(C(=O)C=Cc3ccccc3)C3CCCCC3)c2)c(Br)c1OCC(=O)O.
What is the InChIKey of 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?
The InChIKey is LPCORENYYWAALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrNO6S/c1-36-29(35)28-26(37-18-24(33)34)25(30)27(38-28)20-11-8-14-22(17-20)31(21-12-6-3-7-13-21)23(32)16-15-19-9-4-2-5-10-19/h2,4-5,8-11,14-17,21H,3,6-7,12-13,18H2,1H3,(H,33,34).
What are the key properties of 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?
2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid has a molecular weight of 598.52 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 68833977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).