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

C17H20ClN3O3S2 — CID 123696947

IUPAC3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cc(-c2cc(Cl)c(C3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)ccn1
InChIInChI=1S/C17H20ClN3O3S2/c1-16(2)15(19)21-17(3,9-26(16,22)23)14-11(18)8-12(25-14)10-5-6-20-13(7-10)24-4/h5-8H,9H2,1-4H3,(H2,19,21)
InChIKeyVLFNKIUBFBAMHI-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.25
Rot. Bonds3

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

3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 123696947) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID123696947
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cc(-c2cc(Cl)c(C3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)ccn1
InChIInChI=1S/C17H20ClN3O3S2/c1-16(2)15(19)21-17(3,9-26(16,22)23)14-11(18)8-12(25-14)10-5-6-20-13(7-10)24-4/h5-8H,9H2,1-4H3,(H2,19,21)
InChIKeyVLFNKIUBFBAMHI-UHFFFAOYSA-N
XLogP3.25
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[3-chloro-5-(4-fluoro-3-methylphenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90137860
(3S)-3-[3-chloro-5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095167
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138924
8-[3-chloro-5-[2-(furan-3-yl)-4-pyridinyl]thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 78101345
(3S)-3-[3-chloro-5-(8-methoxyimidazo[1,2-a]pyridin-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095108
3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 90137909
(3S)-3-[3-chloro-5-(5-methyl-3-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 161473519
3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123483622
(7S)-7-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532288
3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123187588
(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
(8S)-8-[3-chloro-5-(5-phenyl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 71532380

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 123696947) is 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COc1cc(-c2cc(Cl)c(C3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)ccn1.
What is the InChIKey of 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is VLFNKIUBFBAMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-16(2)15(19)21-17(3,9-26(16,22)23)14-11(18)8-12(25-14)10-5-6-20-13(7-10)24-4/h5-8H,9H2,1-4H3,(H2,19,21).
What are the key properties of 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 413.95 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 123696947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).