methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate

C17H19NO4S2 — CID 99788173

IUPACmethyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CS(=O)(=O)CCN1Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H19NO4S2/c1-22-17(19)15-12-24(20,21)10-9-18(15)11-14-7-8-16(23-14)13-5-3-2-4-6-13/h2-8,15H,9-12H2,1H3/t15-/m0/s1
InChIKeyZPTJKMVSKODEQN-HNNXBMFYSA-N
MW365.48 g/mol
LogP2.19
Rot. Bonds4

About methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate

methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate (PubChem CID 99788173) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate
PubChem CID99788173
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Namemethyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)[C@@H]1CS(=O)(=O)CCN1Cc1ccc(-c2ccccc2)s1
InChIInChI=1S/C17H19NO4S2/c1-22-17(19)15-12-24(20,21)10-9-18(15)11-14-7-8-16(23-14)13-5-3-2-4-6-13/h2-8,15H,9-12H2,1H3/t15-/m0/s1
InChIKeyZPTJKMVSKODEQN-HNNXBMFYSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate (CID 99788173) is methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate is COC(=O)[C@@H]1CS(=O)(=O)CCN1Cc1ccc(-c2ccccc2)s1.
What is the InChIKey of methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate?
The InChIKey is ZPTJKMVSKODEQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-22-17(19)15-12-24(20,21)10-9-18(15)11-14-7-8-16(23-14)13-5-3-2-4-6-13/h2-8,15H,9-12H2,1H3/t15-/m0/s1.
What are the key properties of methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate?
methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 99788173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).