methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate

C25H27NO5S — CID 134180480

IUPACmethyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)c1cccc(-c2ccc(CNC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C25H27NO5S/c1-24(2,3)31-23(28)26-16-20-13-14-21(32-20)17-9-8-12-19(15-17)25(29,22(27)30-4)18-10-6-5-7-11-18/h5-15,29H,16H2,1-4H3,(H,26,28)
InChIKeyDQXZTMIXIXUFLO-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.85
Rot. Bonds6

About methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate

methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate (PubChem CID 134180480) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
PubChem CID134180480
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namemethyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
SMILESCOC(=O)C(O)(c1ccccc1)c1cccc(-c2ccc(CNC(=O)OC(C)(C)C)s2)c1
InChIInChI=1S/C25H27NO5S/c1-24(2,3)31-23(28)26-16-20-13-14-21(32-20)17-9-8-12-19(15-17)25(29,22(27)30-4)18-10-6-5-7-11-18/h5-15,29H,16H2,1-4H3,(H,26,28)
InChIKeyDQXZTMIXIXUFLO-UHFFFAOYSA-N
XLogP4.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate with MolForge

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Related Compounds

2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetic acid
CID 134180604
tert-butyl N-[[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358256
methyl 2-hydroxy-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoylamino]phenyl]-2-phenylacetate
CID 122455545
2,6-dimethoxy-N-[(5-phenylthiophen-2-yl)methyl]benzamide
CID 110292490
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
(1-methylpiperidin-4-yl) 2-[3-[5-(aminomethyl)thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
CID 134180483
3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880971
tert-butyl N-[2,3-dihydroxy-3-(5-phenylthiophen-2-yl)propyl]carbamate
CID 170832840
tert-butyl N-[[5-(3-ethyl-5-phenylphenyl)sulfanylthiophen-2-yl]methyl]carbamate
CID 130358548
tert-butyl N-[[5-(5-ethyl-6-methoxy-2-methyl-3-pyridinyl)thiophen-2-yl]methyl]carbamate
CID 67492643
N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43756087
3-methyl-N-[(5-phenylthiophen-2-yl)methyl]butanamide
CID 110292483

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate?
The IUPAC name of methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate (CID 134180480) is methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate?
The canonical SMILES for methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate is COC(=O)C(O)(c1ccccc1)c1cccc(-c2ccc(CNC(=O)OC(C)(C)C)s2)c1.
What is the InChIKey of methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate?
The InChIKey is DQXZTMIXIXUFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-24(2,3)31-23(28)26-16-20-13-14-21(32-20)17-9-8-12-19(15-17)25(29,22(27)30-4)18-10-6-5-7-11-18/h5-15,29H,16H2,1-4H3,(H,26,28).
What are the key properties of methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate?
methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate has a molecular weight of 453.56 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate is sourced from PubChem (CID 134180480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).