(5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C20H19ClN4O2S2 — CID 74221737

IUPAC(5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ccccn4)cc3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H19ClN4O2S2/c1-20(12-29(26,27)25(2)19(22)24-20)18-15(21)11-17(28-18)14-8-6-13(7-9-14)16-5-3-4-10-23-16/h3-11H,12H2,1-2H3,(H2,22,24)/t20-/m0/s1
InChIKeyNIPOSYUAJPNAJZ-FQEVSTJZSA-N
MW446.99 g/mol
LogP3.94
Rot. Bonds3

About (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74221737) has the molecular formula C20H19ClN4O2S2 and a molecular weight of 446.99 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74221737
Molecular FormulaC20H19ClN4O2S2
Molecular Weight446.99 g/mol
Exact Mass446.06
IUPAC Name(5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ccccn4)cc3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H19ClN4O2S2/c1-20(12-29(26,27)25(2)19(22)24-20)18-15(21)11-17(28-18)14-8-6-13(7-9-14)16-5-3-4-10-23-16/h3-11H,12H2,1-2H3,(H2,22,24)/t20-/m0/s1
InChIKeyNIPOSYUAJPNAJZ-FQEVSTJZSA-N
XLogP3.94
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74221737) is (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ccccn4)cc3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is NIPOSYUAJPNAJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H19ClN4O2S2/c1-20(12-29(26,27)25(2)19(22)24-20)18-15(21)11-17(28-18)14-8-6-13(7-9-14)16-5-3-4-10-23-16/h3-11H,12H2,1-2H3,(H2,22,24)/t20-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 446.99 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-(4-pyridin-2-ylphenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74221737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).