(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

C17H21N3O5S2 — CID 16670767

IUPAC(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2C[C@@H](c3cccs3)NS(=O)(=O)N2C)cc1OC
InChIInChI=1S/C17H21N3O5S2/c1-20-13(10-12(19-27(20,22)23)16-5-4-8-26-16)17(21)18-11-6-7-14(24-2)15(9-11)25-3/h4-9,12-13,19H,10H2,1-3H3,(H,18,21)/t12-,13+/m0/s1
InChIKeyAVLYNBRCVVOYCN-QWHCGFSZSA-N
MW411.51 g/mol
LogP1.98
Rot. Bonds5

About (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 16670767) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID16670767
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2C[C@@H](c3cccs3)NS(=O)(=O)N2C)cc1OC
InChIInChI=1S/C17H21N3O5S2/c1-20-13(10-12(19-27(20,22)23)16-5-4-8-26-16)17(21)18-11-6-7-14(24-2)15(9-11)25-3/h4-9,12-13,19H,10H2,1-3H3,(H,18,21)/t12-,13+/m0/s1
InChIKeyAVLYNBRCVVOYCN-QWHCGFSZSA-N
XLogP1.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670760
N-(4-fluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide;methane
CID 158538913
(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,5R)-2-methyl-1,1-dioxo-5-thiophen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,2,6-thiadiazinane-3-carboxamide
CID 135316602
(3S,5S)-N-(2,4-difluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 100576098
(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
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(4-fluorophenyl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420249
5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 126468587
(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316782
N-(4-fluorophenyl)-2-methyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570501
(3R,5S)-N-(4-fluorophenyl)-2-methyl-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 142420063
N-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511138

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 16670767) is (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is COc1ccc(NC(=O)[C@H]2C[C@@H](c3cccs3)NS(=O)(=O)N2C)cc1OC.
What is the InChIKey of (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is AVLYNBRCVVOYCN-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-20-13(10-12(19-27(20,22)23)16-5-4-8-26-16)17(21)18-11-6-7-14(24-2)15(9-11)25-3/h4-9,12-13,19H,10H2,1-3H3,(H,18,21)/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 16670767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).