(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

C15H17N3O4S2 — CID 16670760

IUPAC(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)Nc2cccc(O)c2)C[C@@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C15H17N3O4S2/c1-18-13(15(20)16-10-4-2-5-11(19)8-10)9-12(17-24(18,21)22)14-6-3-7-23-14/h2-8,12-13,17,19H,9H2,1H3,(H,16,20)/t12-,13+/m0/s1
InChIKeyVKZLEQJBPOZASP-QWHCGFSZSA-N
MW367.45 g/mol
LogP1.67
Rot. Bonds3

About (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 16670760) has the molecular formula C15H17N3O4S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID16670760
Molecular FormulaC15H17N3O4S2
Molecular Weight367.45 g/mol
Exact Mass367.07
IUPAC Name(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)Nc2cccc(O)c2)C[C@@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C15H17N3O4S2/c1-18-13(15(20)16-10-4-2-5-11(19)8-10)9-12(17-24(18,21)22)14-6-3-7-23-14/h2-8,12-13,17,19H,9H2,1H3,(H,16,20)/t12-,13+/m0/s1
InChIKeyVKZLEQJBPOZASP-QWHCGFSZSA-N
XLogP1.67
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide
CID 135316602
methane;2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide
CID 159461225
N-(4-fluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide;methane
CID 158538913
(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670767
(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670763
(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 100576098
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316849
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 135317152
2-methyl-N-(3-methylphenyl)-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570491
1-[(3R,5S)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carbonyl]piperidine-4-carboxamide
CID 6549822
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326
(3R,5S)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420162

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 16670760) is (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is CN1[C@@H](C(=O)Nc2cccc(O)c2)C[C@@H](c2cccs2)NS1(=O)=O.
What is the InChIKey of (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is VKZLEQJBPOZASP-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-18-13(15(20)16-10-4-2-5-11(19)8-10)9-12(17-24(18,21)22)14-6-3-7-23-14/h2-8,12-13,17,19H,9H2,1H3,(H,16,20)/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 16670760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).