6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid

C22H29ClNO5PS — CID 58751514

IUPAC6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid
SMILESO=C1C[C@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)N1CCCCCCP(=O)(O)O
InChIInChI=1S/C22H29ClNO5PS/c23-22-18-7-3-4-8-19(18)31-20(22)12-11-17(25)10-9-16-15-21(26)24(16)13-5-1-2-6-14-30(27,28)29/h3-4,7-10,16-17,25H,1-2,5-6,11-15H2,(H2,27,28,29)/b10-9+/t16-,17?/m0/s1
InChIKeyTZWHKIXNWZSRGD-CUTJZNNXSA-N
MW485.97 g/mol
LogP4.74
Rot. Bonds12

About 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid

6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid (PubChem CID 58751514) has the molecular formula C22H29ClNO5PS and a molecular weight of 485.97 g/mol. Its IUPAC name is 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid
PubChem CID58751514
Molecular FormulaC22H29ClNO5PS
Molecular Weight485.97 g/mol
Exact Mass485.12
IUPAC Name6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid
SMILESO=C1C[C@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)N1CCCCCCP(=O)(O)O
InChIInChI=1S/C22H29ClNO5PS/c23-22-18-7-3-4-8-19(18)31-20(22)12-11-17(25)10-9-16-15-21(26)24(16)13-5-1-2-6-14-30(27,28)29/h3-4,7-10,16-17,25H,1-2,5-6,11-15H2,(H2,27,28,29)/b10-9+/t16-,17?/m0/s1
InChIKeyTZWHKIXNWZSRGD-CUTJZNNXSA-N
XLogP4.74
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid?
The IUPAC name of 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid (CID 58751514) is 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid.
What is the SMILES notation for 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid?
The canonical SMILES for 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid is O=C1C[C@H](/C=C/C(O)CCc2sc3ccccc3c2Cl)N1CCCCCCP(=O)(O)O.
What is the InChIKey of 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid?
The InChIKey is TZWHKIXNWZSRGD-CUTJZNNXSA-N. The full InChI is InChI=1S/C22H29ClNO5PS/c23-22-18-7-3-4-8-19(18)31-20(22)12-11-17(25)10-9-16-15-21(26)24(16)13-5-1-2-6-14-30(27,28)29/h3-4,7-10,16-17,25H,1-2,5-6,11-15H2,(H2,27,28,29)/b10-9+/t16-,17?/m0/s1.
What are the key properties of 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid?
6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid has a molecular weight of 485.97 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid is sourced from PubChem (CID 58751514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).