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

C15H17ClN4O2S2 — CID 51352143

IUPAC(5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)s2)c1
InChIInChI=1S/C15H17ClN4O2S2/c1-9-4-10(7-18-6-9)12-5-11(16)13(23-12)15(2)8-24(21,22)20(3)14(17)19-15/h4-7H,8H2,1-3H3,(H2,17,19)/t15-/m0/s1
InChIKeyCOZHHQBYMVJHEE-HNNXBMFYSA-N
MW384.91 g/mol
LogP2.58
Rot. Bonds2

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

(5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51352143) has the molecular formula C15H17ClN4O2S2 and a molecular weight of 384.91 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-(5-methyl-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-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID51352143
Molecular FormulaC15H17ClN4O2S2
Molecular Weight384.91 g/mol
Exact Mass384.05
IUPAC Name(5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(N)=N3)s2)c1
InChIInChI=1S/C15H17ClN4O2S2/c1-9-4-10(7-18-6-9)12-5-11(16)13(23-12)15(2)8-24(21,22)20(3)14(17)19-15/h4-7H,8H2,1-3H3,(H2,17,19)/t15-/m0/s1
InChIKeyCOZHHQBYMVJHEE-HNNXBMFYSA-N
XLogP2.58
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-(5-methyl-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-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 51352143) is (5S)-5-[3-chloro-5-(5-methyl-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-methyl-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-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is Cc1cncc(-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-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is COZHHQBYMVJHEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17ClN4O2S2/c1-9-4-10(7-18-6-9)12-5-11(16)13(23-12)15(2)8-24(21,22)20(3)14(17)19-15/h4-7H,8H2,1-3H3,(H2,17,19)/t15-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 384.91 g/mol, XLogP of 2.58, 2 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-(5-methyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51352143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).