prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate

C25H35N2O6PS — CID 168980580

IUPACprop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc(CP(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)ccc2s1
InChIInChI=1S/C25H35N2O6PS/c1-8-11-31-25(30)22-13-20-12-19(9-10-21(20)35-22)14-34(26-17(6)23(28)32-15(2)3)27-18(7)24(29)33-16(4)5/h8-10,12-13,15-18,26-27H,1,11,14H2,2-7H3
InChIKeyCCIKILUGOBIBBC-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.92
Rot. Bonds13

About prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate

prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate (PubChem CID 168980580) has the molecular formula C25H35N2O6PS and a molecular weight of 522.60 g/mol. Its IUPAC name is prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
PubChem CID168980580
Molecular FormulaC25H35N2O6PS
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Nameprop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc(CP(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)ccc2s1
InChIInChI=1S/C25H35N2O6PS/c1-8-11-31-25(30)22-13-20-12-19(9-10-21(20)35-22)14-34(26-17(6)23(28)32-15(2)3)27-18(7)24(29)33-16(4)5/h8-10,12-13,15-18,26-27H,1,11,14H2,2-7H3
InChIKeyCCIKILUGOBIBBC-UHFFFAOYSA-N
XLogP4.92
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-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-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
CID 178108412
prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
CID 13452866
prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 170038415
5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981541
prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168981246
prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168982340
prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 168981709
propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
1-(5-ethyl-1-benzothiophen-2-yl)ethanone
CID 143033233
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
2-methylbutyl 5-amino-1-benzothiophene-2-carboxylate
CID 62105155
ethyl 5-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55627058

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate (CID 168980580) is prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate is C=CCOC(=O)c1cc2cc(CP(NC(C)C(=O)OC(C)C)NC(C)C(=O)OC(C)C)ccc2s1.
What is the InChIKey of prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate?
The InChIKey is CCIKILUGOBIBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N2O6PS/c1-8-11-31-25(30)22-13-20-12-19(9-10-21(20)35-22)14-34(26-17(6)23(28)32-15(2)3)27-18(7)24(29)33-16(4)5/h8-10,12-13,15-18,26-27H,1,11,14H2,2-7H3.
What are the key properties of prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate?
prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 168980580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).