methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate

C22H21NO3S — CID 71580698

IUPACmethyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(C#Cc3ccccc3)cc2)CCSCC1
InChIInChI=1S/C22H21NO3S/c1-26-21(25)22(13-15-27-16-14-22)23-20(24)19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-6,9-12H,13-16H2,1H3,(H,23,24)
InChIKeyHCIXROUDQXUYMS-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.26
Rot. Bonds3

About methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate

methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate (PubChem CID 71580698) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate
PubChem CID71580698
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Namemethyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(C#Cc3ccccc3)cc2)CCSCC1
InChIInChI=1S/C22H21NO3S/c1-26-21(25)22(13-15-27-16-14-22)23-20(24)19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-6,9-12H,13-16H2,1H3,(H,23,24)
InChIKeyHCIXROUDQXUYMS-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate?
The IUPAC name of methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate (CID 71580698) is methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate.
What is the SMILES notation for methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate?
The canonical SMILES for methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate is COC(=O)C1(NC(=O)c2ccc(C#Cc3ccccc3)cc2)CCSCC1.
What is the InChIKey of methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate?
The InChIKey is HCIXROUDQXUYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-26-21(25)22(13-15-27-16-14-22)23-20(24)19-11-9-18(10-12-19)8-7-17-5-3-2-4-6-17/h2-6,9-12H,13-16H2,1H3,(H,23,24).
What are the key properties of methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate?
methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-phenylethynyl)benzoyl]amino]thiane-4-carboxylate is sourced from PubChem (CID 71580698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).