[(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium

C12H12ClNO3PS+ — CID 125115119

IUPAC[(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)[C@@H](C(N)=O)c1csc2ccc(Cl)cc12
InChIInChI=1S/C12H11ClNO3PS/c1-2-17-18(16)11(12(14)15)9-6-19-10-4-3-7(13)5-8(9)10/h3-6,11H,2H2,1H3,(H-,14,15)/p+1/t11-/m1/s1
InChIKeyABKSYDYPTJTYCV-LLVKDONJSA-O
MW316.73 g/mol
LogP3.86
Rot. Bonds5

About [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium

[(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium (PubChem CID 125115119) has the molecular formula C12H12ClNO3PS+ and a molecular weight of 316.73 g/mol. Its IUPAC name is [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium
PubChem CID125115119
Molecular FormulaC12H12ClNO3PS+
Molecular Weight316.73 g/mol
Exact Mass316.00
IUPAC Name[(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)[C@@H](C(N)=O)c1csc2ccc(Cl)cc12
InChIInChI=1S/C12H11ClNO3PS/c1-2-17-18(16)11(12(14)15)9-6-19-10-4-3-7(13)5-8(9)10/h3-6,11H,2H2,1H3,(H-,14,15)/p+1/t11-/m1/s1
InChIKeyABKSYDYPTJTYCV-LLVKDONJSA-O
XLogP3.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1-benzothiophen-3-yl)propanoyl chloride
CID 119091237
5-chloro-3-ethoxy-1-benzothiophene
CID 119095235
[1-(5-chloro-1-benzothiophen-3-yl)-2-oxopropyl]-methylphosphinic acid
CID 70335767
ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
CID 3364637
(E)-1-(5-chloro-1-benzothiophen-3-yl)-1-diethoxyphosphoryl-5-(4-methylphenyl)pent-4-en-2-one
CID 58062097
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
2-(5-chloro-1-benzothiophen-3-yl)-N-[(E)-2-(3,4-difluorophenyl)ethenyl]-2-[ethoxy(methyl)phosphoryl]acetamide
CID 25229703
methyl 3-(5-chloro-1-benzothiophen-3-yl)-2-[methylcarbamoyl(sulfanyl)amino]propanoate
CID 87165406
2-[(5-chloro-1,2-benzothiazol-3-yl)oxy]butanamide
CID 86206526
5-chloro-1-benzothiophen-3-ol
CID 14555197
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
2-(5-chloro-1-benzothiophen-3-yl)-2-diethoxyphosphoryl-N-[(E)-2-(4-nitrophenyl)ethenyl]acetamide
CID 59850917

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium?
The IUPAC name of [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium (CID 125115119) is [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium.
What is the SMILES notation for [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium?
The canonical SMILES for [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium is CCO[P+](=O)[C@@H](C(N)=O)c1csc2ccc(Cl)cc12.
What is the InChIKey of [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium?
The InChIKey is ABKSYDYPTJTYCV-LLVKDONJSA-O. The full InChI is InChI=1S/C12H11ClNO3PS/c1-2-17-18(16)11(12(14)15)9-6-19-10-4-3-7(13)5-8(9)10/h3-6,11H,2H2,1H3,(H-,14,15)/p+1/t11-/m1/s1.
What are the key properties of [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium?
[(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium has a molecular weight of 316.73 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-amino-1-(5-chloro-1-benzothiophen-3-yl)-2-oxoethyl]-ethoxy-oxophosphanium is sourced from PubChem (CID 125115119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).