7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid

C22H22ClNO4S2 — CID 58751525

IUPAC7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCN1C(=O)C[C@@H]1/C=C/C(O)CSc1sc2ccccc2c1Cl
InChIInChI=1S/C22H22ClNO4S2/c23-21-17-7-4-5-8-18(17)30-22(21)29-14-16(25)11-10-15-13-19(26)24(15)12-6-2-1-3-9-20(27)28/h4-5,7-8,10-11,15-16,25H,1,3,9,12-14H2,(H,27,28)/b11-10+/t15-,16?/m0/s1
InChIKeyRELYQUMGYPZFMZ-AUBPSCQXSA-N
MW464.01 g/mol
LogP4.42
Rot. Bonds9

About 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid

7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid (PubChem CID 58751525) has the molecular formula C22H22ClNO4S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid
PubChem CID58751525
Molecular FormulaC22H22ClNO4S2
Molecular Weight464.01 g/mol
Exact Mass463.07
IUPAC Name7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid
SMILESO=C(O)CCCC#CCN1C(=O)C[C@@H]1/C=C/C(O)CSc1sc2ccccc2c1Cl
InChIInChI=1S/C22H22ClNO4S2/c23-21-17-7-4-5-8-18(17)30-22(21)29-14-16(25)11-10-15-13-19(26)24(15)12-6-2-1-3-9-20(27)28/h4-5,7-8,10-11,15-16,25H,1,3,9,12-14H2,(H,27,28)/b11-10+/t15-,16?/m0/s1
InChIKeyRELYQUMGYPZFMZ-AUBPSCQXSA-N
XLogP4.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid?
The IUPAC name of 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid (CID 58751525) is 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid?
The canonical SMILES for 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid is O=C(O)CCCC#CCN1C(=O)C[C@@H]1/C=C/C(O)CSc1sc2ccccc2c1Cl.
What is the InChIKey of 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid?
The InChIKey is RELYQUMGYPZFMZ-AUBPSCQXSA-N. The full InChI is InChI=1S/C22H22ClNO4S2/c23-21-17-7-4-5-8-18(17)30-22(21)29-14-16(25)11-10-15-13-19(26)24(15)12-6-2-1-3-9-20(27)28/h4-5,7-8,10-11,15-16,25H,1,3,9,12-14H2,(H,27,28)/b11-10+/t15-,16?/m0/s1.
What are the key properties of 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid?
7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid has a molecular weight of 464.01 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E)-4-[(3-chloro-1-benzothiophen-2-yl)sulfanyl]-3-hydroxybut-1-enyl]-4-oxoazetidin-1-yl]hept-5-ynoic acid is sourced from PubChem (CID 58751525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).