5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

C25H28NO6PS — CID 178108581

IUPAC5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCCCOC(=O)C1CCCN1P(=O)(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1
InChIInChI=1S/C25H28NO6PS/c1-2-3-14-31-25(29)21-10-7-13-26(21)33(30,32-20-8-5-4-6-9-20)17-18-11-12-22-19(15-18)16-23(34-22)24(27)28/h4-6,8-9,11-12,15-16,21H,2-3,7,10,13-14,17H2,1H3,(H,27,28)
InChIKeyXNYIYWXECURVRX-UHFFFAOYSA-N
MW501.54 g/mol
LogP6.18
Rot. Bonds10

About 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid

5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 178108581) has the molecular formula C25H28NO6PS and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID178108581
Molecular FormulaC25H28NO6PS
Molecular Weight501.54 g/mol
Exact Mass501.14
IUPAC Name5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
SMILESCCCCOC(=O)C1CCCN1P(=O)(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1
InChIInChI=1S/C25H28NO6PS/c1-2-3-14-31-25(29)21-10-7-13-26(21)33(30,32-20-8-5-4-6-9-20)17-18-11-12-22-19(15-18)16-23(34-22)24(27)28/h4-6,8-9,11-12,15-16,21H,2-3,7,10,13-14,17H2,1H3,(H,27,28)
InChIKeyXNYIYWXECURVRX-UHFFFAOYSA-N
XLogP6.18
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-1-[[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate
CID 176805520
ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate
CID 58039221
5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108801
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
methyl 1-[chloro(phenoxy)phosphoryl]pyrrolidine-2-carboxylate
CID 76584698
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
propyl (2S)-2-[[[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylpyrrolidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
CID 168980609
5-[bis(4-ethoxy-4-oxobutoxy)phosphoryl-difluoromethyl]-1-benzothiophene-2-carboxylic acid
CID 169218997

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid (CID 178108581) is 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is CCCCOC(=O)C1CCCN1P(=O)(Cc1ccc2sc(C(=O)O)cc2c1)Oc1ccccc1.
What is the InChIKey of 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is XNYIYWXECURVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO6PS/c1-2-3-14-31-25(29)21-10-7-13-26(21)33(30,32-20-8-5-4-6-9-20)17-18-11-12-22-19(15-18)16-23(34-22)24(27)28/h4-6,8-9,11-12,15-16,21H,2-3,7,10,13-14,17H2,1H3,(H,27,28).
What are the key properties of 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid?
5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-butoxycarbonylpyrrolidin-1-yl)-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 178108581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).