5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid

C26H28N2O4S3 — CID 155250099

IUPAC5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCN2C(=O)SCCN2CCC(O)Cc2cccc(C=Cc3ccsc3)c2)s1
InChIInChI=1S/C26H28N2O4S3/c29-22(17-21-3-1-2-19(16-21)4-5-20-10-14-33-18-20)8-11-27-13-15-34-26(32)28(27)12-9-23-6-7-24(35-23)25(30)31/h1-7,10,14,16,18,22,29H,8-9,11-13,15,17H2,(H,30,31)
InChIKeyXQWQRXNKNVOWHJ-UHFFFAOYSA-N
MW528.72 g/mol
LogP5.60
Rot. Bonds11

About 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid

5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid (PubChem CID 155250099) has the molecular formula C26H28N2O4S3 and a molecular weight of 528.72 g/mol. Its IUPAC name is 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
PubChem CID155250099
Molecular FormulaC26H28N2O4S3
Molecular Weight528.72 g/mol
Exact Mass528.12
IUPAC Name5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCN2C(=O)SCCN2CCC(O)Cc2cccc(C=Cc3ccsc3)c2)s1
InChIInChI=1S/C26H28N2O4S3/c29-22(17-21-3-1-2-19(16-21)4-5-20-10-14-33-18-20)8-11-27-13-15-34-26(32)28(27)12-9-23-6-7-24(35-23)25(30)31/h1-7,10,14,16,18,22,29H,8-9,11-13,15,17H2,(H,30,31)
InChIKeyXQWQRXNKNVOWHJ-UHFFFAOYSA-N
XLogP5.60
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid (CID 155250099) is 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCN2C(=O)SCCN2CCC(O)Cc2cccc(C=Cc3ccsc3)c2)s1.
What is the InChIKey of 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid?
The InChIKey is XQWQRXNKNVOWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S3/c29-22(17-21-3-1-2-19(16-21)4-5-20-10-14-33-18-20)8-11-27-13-15-34-26(32)28(27)12-9-23-6-7-24(35-23)25(30)31/h1-7,10,14,16,18,22,29H,8-9,11-13,15,17H2,(H,30,31).
What are the key properties of 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid?
5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid has a molecular weight of 528.72 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[3-hydroxy-4-[3-(2-thiophen-3-ylethenyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 155250099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).