ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate

C20H31NO3S — CID 123397655

IUPACethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate
SMILESCCOC(=O)N1CCS(C)(C(C)C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H31NO3S/c1-6-24-20(23)21-11-13-25(5,14-12-21)16(4)19(22)18-9-7-17(8-10-18)15(2)3/h7-10,15-16H,6,11-14H2,1-5H3
InChIKeyHBIQCDYMPOCCEL-UHFFFAOYSA-N
MW365.54 g/mol
LogP4.29
Rot. Bonds5

About ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate

ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate (PubChem CID 123397655) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate
PubChem CID123397655
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Nameethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate
SMILESCCOC(=O)N1CCS(C)(C(C)C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C20H31NO3S/c1-6-24-20(23)21-11-13-25(5,14-12-21)16(4)19(22)18-9-7-17(8-10-18)15(2)3/h7-10,15-16H,6,11-14H2,1-5H3
InChIKeyHBIQCDYMPOCCEL-UHFFFAOYSA-N
XLogP4.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate?
The IUPAC name of ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate (CID 123397655) is ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate is CCOC(=O)N1CCS(C)(C(C)C(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate?
The InChIKey is HBIQCDYMPOCCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-6-24-20(23)21-11-13-25(5,14-12-21)16(4)19(22)18-9-7-17(8-10-18)15(2)3/h7-10,15-16H,6,11-14H2,1-5H3.
What are the key properties of ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate?
ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate has a molecular weight of 365.54 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1-[1-oxo-1-(4-propan-2-ylphenyl)propan-2-yl]-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 123397655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).