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

C15H17ClN4O3S2 — CID 51352146

IUPAC(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)s2)c1
InChIInChI=1S/C15H17ClN4O3S2/c1-15(8-25(21,22)20(2)14(17)19-15)13-11(16)5-12(24-13)9-4-10(23-3)7-18-6-9/h4-7H,8H2,1-3H3,(H2,17,19)/t15-/m0/s1
InChIKeyRJYVAWXBHKCKON-HNNXBMFYSA-N
MW400.91 g/mol
LogP2.28
Rot. Bonds3

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

(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51352146) has the molecular formula C15H17ClN4O3S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)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-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID51352146
Molecular FormulaC15H17ClN4O3S2
Molecular Weight400.91 g/mol
Exact Mass400.04
IUPAC Name(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)s2)c1
InChIInChI=1S/C15H17ClN4O3S2/c1-15(8-25(21,22)20(2)14(17)19-15)13-11(16)5-12(24-13)9-4-10(23-3)7-18-6-9/h4-7H,8H2,1-3H3,(H2,17,19)/t15-/m0/s1
InChIKeyRJYVAWXBHKCKON-HNNXBMFYSA-N
XLogP2.28
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)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-(5-methoxy-3-pyridinyl)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-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 51352146) is (5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)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-(5-methoxy-3-pyridinyl)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-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is COc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)s2)c1.
What is the InChIKey of (5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is RJYVAWXBHKCKON-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S2/c1-15(8-25(21,22)20(2)14(17)19-15)13-11(16)5-12(24-13)9-4-10(23-3)7-18-6-9/h4-7H,8H2,1-3H3,(H2,17,19)/t15-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 400.91 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51352146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).