propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate

C25H31NO4S2 — CID 67403295

IUPACpropan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)SCC[C@@H]2C=C[C@@H](O)Cc2ccccc2)s1
InChIInChI=1S/C25H31NO4S2/c1-18(2)30-24(28)23-13-12-22(32-23)9-6-15-26-20(14-16-31-25(26)29)10-11-21(27)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,20-21,27H,6,9,14-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyPRMSSCSZDFPHQL-LEWJYISDSA-N
MW473.66 g/mol
LogP5.33
Rot. Bonds10

About propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 67403295) has the molecular formula C25H31NO4S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
PubChem CID67403295
Molecular FormulaC25H31NO4S2
Molecular Weight473.66 g/mol
Exact Mass473.17
IUPAC Namepropan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(CCCN2C(=O)SCC[C@@H]2C=C[C@@H](O)Cc2ccccc2)s1
InChIInChI=1S/C25H31NO4S2/c1-18(2)30-24(28)23-13-12-22(32-23)9-6-15-26-20(14-16-31-25(26)29)10-11-21(27)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,20-21,27H,6,9,14-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyPRMSSCSZDFPHQL-LEWJYISDSA-N
XLogP5.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 5-[3-[4-(3-hydroxy-4-phenylbut-1-enyl)-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
CID 72963236
propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
CID 67317383
propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate
CID 72980776
propan-2-yl 5-[3-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate
CID 67318344
5-[3-[(4R)-4-[(E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylic acid
CID 11282758
5-[3-[(2R)-2-[(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90693102
methyl 5-[3-[(2R)-2-[(E)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 118691788
propan-2-yl 7-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]heptanoate
CID 69020918
propan-2-yl 7-[(2R)-2-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 123862098
propan-2-yl 7-[2-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoate
CID 69020912
5-[3-[(2R)-2-[(E,3S)-3-hydroxy-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 90454928
propan-2-yl 5-[3-[(4R)-4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
CID 69192939

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate (CID 67403295) is propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)SCC[C@@H]2C=C[C@@H](O)Cc2ccccc2)s1.
What is the InChIKey of propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?
The InChIKey is PRMSSCSZDFPHQL-LEWJYISDSA-N. The full InChI is InChI=1S/C25H31NO4S2/c1-18(2)30-24(28)23-13-12-22(32-23)9-6-15-26-20(14-16-31-25(26)29)10-11-21(27)17-19-7-4-3-5-8-19/h3-5,7-8,10-13,18,20-21,27H,6,9,14-17H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate?
propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 473.66 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[3-[(4R)-4-[(3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 67403295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).