prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate

C30H30NO5PS — CID 178108412

IUPACprop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc(CP(NC(Cc3ccccc3)C(=O)OCC)Oc3ccccc3)ccc2s1
InChIInChI=1S/C30H30NO5PS/c1-3-17-35-30(33)28-20-24-18-23(15-16-27(24)38-28)21-37(36-25-13-9-6-10-14-25)31-26(29(32)34-4-2)19-22-11-7-5-8-12-22/h3,5-16,18,20,26,31H,1,4,17,19,21H2,2H3
InChIKeyDQUHZYHQICMQHO-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.90
Rot. Bonds13

About prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate

prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 178108412) has the molecular formula C30H30NO5PS and a molecular weight of 547.61 g/mol. Its IUPAC name is prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID178108412
Molecular FormulaC30H30NO5PS
Molecular Weight547.61 g/mol
Exact Mass547.16
IUPAC Nameprop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc(CP(NC(Cc3ccccc3)C(=O)OCC)Oc3ccccc3)ccc2s1
InChIInChI=1S/C30H30NO5PS/c1-3-17-35-30(33)28-20-24-18-23(15-16-27(24)38-28)21-37(36-25-13-9-6-10-14-25)31-26(29(32)34-4-2)19-22-11-7-5-8-12-22/h3,5-16,18,20,26,31H,1,4,17,19,21H2,2H3
InChIKeyDQUHZYHQICMQHO-UHFFFAOYSA-N
XLogP6.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
CID 168980580
5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981541
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 170038415
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168982340
ethyl 5-[3-[(2-phenylacetyl)amino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 46424949
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate (CID 178108412) is prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate is C=CCOC(=O)c1cc2cc(CP(NC(Cc3ccccc3)C(=O)OCC)Oc3ccccc3)ccc2s1.
What is the InChIKey of prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is DQUHZYHQICMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30NO5PS/c1-3-17-35-30(33)28-20-24-18-23(15-16-27(24)38-28)21-37(36-25-13-9-6-10-14-25)31-26(29(32)34-4-2)19-22-11-7-5-8-12-22/h3,5-16,18,20,26,31H,1,4,17,19,21H2,2H3.
What are the key properties of prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate?
prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 547.61 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 178108412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).