(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

C16H17ClFN3O3S2 — CID 135317152

IUPAC(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C16H17ClFN3O3S2/c1-2-21-14(16(22)19-10-5-6-12(18)11(17)8-10)9-13(20-26(21,23)24)15-4-3-7-25-15/h3-8,13-14,20H,2,9H2,1H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyQWBNENIMQBSGKE-KGLIPLIRSA-N
MW417.92 g/mol
LogP3.15
Rot. Bonds4

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317152) has the molecular formula C16H17ClFN3O3S2 and a molecular weight of 417.92 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135317152
Molecular FormulaC16H17ClFN3O3S2
Molecular Weight417.92 g/mol
Exact Mass417.04
IUPAC Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
SMILESCCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cccs2)NS1(=O)=O
InChIInChI=1S/C16H17ClFN3O3S2/c1-2-21-14(16(22)19-10-5-6-12(18)11(17)8-10)9-13(20-26(21,23)24)15-4-3-7-25-15/h3-8,13-14,20H,2,9H2,1H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyQWBNENIMQBSGKE-KGLIPLIRSA-N
XLogP3.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[2-(dipropylamino)ethyl]-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 142420079
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide
CID 142420096
(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)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326
N-(3-chloro-4-fluorophenyl)-2-(3-hydroxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317452
N-(4-fluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide;methane
CID 158538913
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317589
(3R,5S)-2-but-3-ynyl-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135316330
5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316786
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
(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
(3R,5S)-N-(3-hydroxyphenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670760

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide (CID 135317152) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is CCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2cccs2)NS1(=O)=O.
What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is QWBNENIMQBSGKE-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17ClFN3O3S2/c1-2-21-14(16(22)19-10-5-6-12(18)11(17)8-10)9-13(20-26(21,23)24)15-4-3-7-25-15/h3-8,13-14,20H,2,9H2,1H3,(H,19,22)/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).