5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid

C23H26NO5PS — CID 168981541

IUPAC5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)OC(=O)C(C)NP(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1
InChIInChI=1S/C23H26NO5PS/c1-4-15(2)28-23(27)16(3)24-30(29-19-8-6-5-7-9-19)14-17-10-11-20-18(12-17)13-21(31-20)22(25)26/h5-13,15-16,24H,4,14H2,1-3H3,(H,25,26)
InChIKeyINPYWQMSAHGCAH-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.81
Rot. Bonds10

About 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid

5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 168981541) has the molecular formula C23H26NO5PS and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID168981541
Molecular FormulaC23H26NO5PS
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)OC(=O)C(C)NP(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1
InChIInChI=1S/C23H26NO5PS/c1-4-15(2)28-23(27)16(3)24-30(29-19-8-6-5-7-9-19)14-17-10-11-20-18(12-17)13-21(31-20)22(25)26/h5-13,15-16,24H,4,14H2,1-3H3,(H,25,26)
InChIKeyINPYWQMSAHGCAH-UHFFFAOYSA-N
XLogP5.81
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

propyl 2-[[(2-formyl-1-benzothiophen-5-yl)methyl-phenoxyphosphanyl]amino]propanoate
CID 168980795
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-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 170038415
prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
CID 168980580
5-[difluoro-[[(4-methyl-1-oxo-1-phenylmethoxypentan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid
CID 169219227
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
propyl 2-[[[2-[[(6S)-9-methyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphanyl]amino]acetate
CID 168982126
5-(bromomethyl)-1-benzothiophene-2-carboxylic acid
CID 19994692
5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108801
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium
CID 178108368
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid (CID 168981541) is 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid is CCC(C)OC(=O)C(C)NP(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1.
What is the InChIKey of 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is INPYWQMSAHGCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO5PS/c1-4-15(2)28-23(27)16(3)24-30(29-19-8-6-5-7-9-19)14-17-10-11-20-18(12-17)13-21(31-20)22(25)26/h5-13,15-16,24H,4,14H2,1-3H3,(H,25,26).
What are the key properties of 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid?
5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1-butan-2-yloxy-1-oxopropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 168981541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).