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

C22H29ClNO5PS — CID 91536692

IUPAC6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid
SMILESO=C1C[C@H](C=CC(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)/t16-,17?/m0/s1
InChIKeyTZWHKIXNWZSRGD-BHWOMJMDSA-N
MW485.97 g/mol
LogP4.74
Rot. Bonds12

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

6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid (PubChem CID 91536692) has the molecular formula C22H29ClNO5PS and a molecular weight of 485.97 g/mol. Its IUPAC name is 6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid
PubChem CID91536692
Molecular FormulaC22H29ClNO5PS
Molecular Weight485.97 g/mol
Exact Mass485.12
IUPAC Name6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid
SMILESO=C1C[C@H](C=CC(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)/t16-,17?/m0/s1
InChIKeyTZWHKIXNWZSRGD-BHWOMJMDSA-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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Related Compounds

6-[(2R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexyl dihydrogen phosphite
CID 70860967
7-[(1R,2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 66876853
(Z)-7-[(1S,5S)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoic acid
CID 15981089
prop-2-enyl 7-[(1R,2R,3R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
CID 66601968
(Z)-7-[(1R,6R)-6-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-2-oxocyclohex-3-en-1-yl]hept-5-enoic acid
CID 11698536
6-[(5S)-3-benzyl-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]hexylphosphonic acid
CID 10074138
deuteriomethyl 7-[(1R,5R)-5-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate
CID 91514437
methyl (Z)-7-[(1R,3R)-2-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-(hydroxymethyl)-5-oxocyclopentyl]hept-5-enoate
CID 70806257
formyl (Z)-7-[(1R,5R)-5-[(E)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-3-hydroxy-2-oxocyclopentyl]hept-5-enoate
CID 59738201
(Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enal
CID 88563497
propan-2-yl 7-[(1R,4S,5R)-5-[(3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 67018014
propan-2-yl (Z)-7-[(1R,4S,5R)-5-[(E,3R)-5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
CID 46928378

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid?
The IUPAC name of 6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid (CID 91536692) is 6-[(2R)-2-[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-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid?
The canonical SMILES for 6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid is O=C1C[C@H](C=CC(O)CCc2sc3ccccc3c2Cl)N1CCCCCCP(=O)(O)O.
What is the InChIKey of 6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid?
The InChIKey is TZWHKIXNWZSRGD-BHWOMJMDSA-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)/t16-,17?/m0/s1.
What are the key properties of 6-[(2R)-2-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid?
6-[(2R)-2-[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-[5-(3-chloro-1-benzothiophen-2-yl)-3-hydroxypent-1-enyl]-4-oxoazetidin-1-yl]hexylphosphonic acid is sourced from PubChem (CID 91536692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).