prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate

C26H30NO6PS — CID 170038415

IUPACprop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc(CP(=O)(N[C@@H](C)C(=O)O[C@H](C)CC)Oc3ccccc3)ccc2s1
InChIInChI=1S/C26H30NO6PS/c1-5-14-31-26(29)24-16-21-15-20(12-13-23(21)35-24)17-34(30,33-22-10-8-7-9-11-22)27-19(4)25(28)32-18(3)6-2/h5,7-13,15-16,18-19H,1,6,14,17H2,2-4H3,(H,27,30)/t18-,19+,34?/m1/s1
InChIKeyBEHRERSFBFYQSK-URGHJZDVSA-N
MW515.57 g/mol
LogP6.34
Rot. Bonds12

About prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate

prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate (PubChem CID 170038415) has the molecular formula C26H30NO6PS and a molecular weight of 515.57 g/mol. Its IUPAC name is prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
PubChem CID170038415
Molecular FormulaC26H30NO6PS
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC Nameprop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc(CP(=O)(N[C@@H](C)C(=O)O[C@H](C)CC)Oc3ccccc3)ccc2s1
InChIInChI=1S/C26H30NO6PS/c1-5-14-31-26(29)24-16-21-15-20(12-13-23(21)35-24)17-34(30,33-22-10-8-7-9-11-22)27-19(4)25(28)32-18(3)6-2/h5,7-13,15-16,18-19H,1,6,14,17H2,2-4H3,(H,27,30)/t18-,19+,34?/m1/s1
InChIKeyBEHRERSFBFYQSK-URGHJZDVSA-N
XLogP6.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.34
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-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

prop-2-enyl 7-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]naphthalene-2-carboxylate
CID 170039224
5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108801
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
prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
CID 168980580
propan-2-yl 2-[[(7-carbamoylnaphthalen-2-yl)methyl-phenoxyphosphoryl]amino]propanoate
CID 168980703
5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981541
prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
CID 178108412
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
prop-2-enyl 7-[[[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]methyl]naphthalene-2-carboxylate
CID 170039228
propan-2-yl (2S)-2-[[[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 169219382
prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
CID 13452866
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate (CID 170038415) is prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate is C=CCOC(=O)c1cc2cc(CP(=O)(N[C@@H](C)C(=O)O[C@H](C)CC)Oc3ccccc3)ccc2s1.
What is the InChIKey of prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?
The InChIKey is BEHRERSFBFYQSK-URGHJZDVSA-N. The full InChI is InChI=1S/C26H30NO6PS/c1-5-14-31-26(29)24-16-21-15-20(12-13-23(21)35-24)17-34(30,33-22-10-8-7-9-11-22)27-19(4)25(28)32-18(3)6-2/h5,7-13,15-16,18-19H,1,6,14,17H2,2-4H3,(H,27,30)/t18-,19+,34?/m1/s1.
What are the key properties of prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate?
prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 170038415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).