methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate

C27H28N2O4S3 — CID 142613935

IUPACmethyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCN2C(=O)SCCN2CC[C@@H](O)Cc2cccc(C#Cc3ccsc3)c2)s1
InChIInChI=1S/C27H28N2O4S3/c1-33-26(31)25-8-7-24(36-25)10-13-29-27(32)35-16-14-28(29)12-9-23(30)18-22-4-2-3-20(17-22)5-6-21-11-15-34-19-21/h2-4,7-8,11,15,17,19,23,30H,9-10,12-14,16,18H2,1H3/t23-/m1/s1
InChIKeyYOAVHEUVDHWZJE-HSZRJFAPSA-N
MW540.73 g/mol
LogP4.92
Rot. Bonds9

About methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate

methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate (PubChem CID 142613935) has the molecular formula C27H28N2O4S3 and a molecular weight of 540.73 g/mol. Its IUPAC name is methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
PubChem CID142613935
Molecular FormulaC27H28N2O4S3
Molecular Weight540.73 g/mol
Exact Mass540.12
IUPAC Namemethyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCN2C(=O)SCCN2CC[C@@H](O)Cc2cccc(C#Cc3ccsc3)c2)s1
InChIInChI=1S/C27H28N2O4S3/c1-33-26(31)25-8-7-24(36-25)10-13-29-27(32)35-16-14-28(29)12-9-23(30)18-22-4-2-3-20(17-22)5-6-21-11-15-34-19-21/h2-4,7-8,11,15,17,19,23,30H,9-10,12-14,16,18H2,1H3/t23-/m1/s1
InChIKeyYOAVHEUVDHWZJE-HSZRJFAPSA-N
XLogP4.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate (CID 142613935) is methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCN2C(=O)SCCN2CC[C@@H](O)Cc2cccc(C#Cc3ccsc3)c2)s1.
What is the InChIKey of methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate?
The InChIKey is YOAVHEUVDHWZJE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O4S3/c1-33-26(31)25-8-7-24(36-25)10-13-29-27(32)35-16-14-28(29)12-9-23(30)18-22-4-2-3-20(17-22)5-6-21-11-15-34-19-21/h2-4,7-8,11,15,17,19,23,30H,9-10,12-14,16,18H2,1H3/t23-/m1/s1.
What are the key properties of methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate?
methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate has a molecular weight of 540.73 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-[(3S)-3-hydroxy-4-[3-(2-thiophen-3-ylethynyl)phenyl]butyl]-2-oxo-1,3,4-thiadiazinan-3-yl]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 142613935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).