(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

C17H18ClN5O2S2 — CID 89095167

IUPAC(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
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3ccn4ncnc4c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H18ClN5O2S2/c1-16(2)15(19)22-17(3,8-27(16,24)25)14-11(18)7-12(26-14)10-4-5-23-13(6-10)20-9-21-23/h4-7,9H,8H2,1-3H3,(H2,19,22)/t17-/m0/s1
InChIKeyQODXBINQRMTKEF-KRWDZBQOSA-N
MW423.95 g/mol
LogP2.89
Rot. Bonds2

About (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

(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 (PubChem CID 89095167) has the molecular formula C17H18ClN5O2S2 and a molecular weight of 423.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89095167
Molecular FormulaC17H18ClN5O2S2
Molecular Weight423.95 g/mol
Exact Mass423.06
IUPAC Name(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
SMILESCC1(C)C(N)=N[C@](C)(c2sc(-c3ccn4ncnc4c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C17H18ClN5O2S2/c1-16(2)15(19)22-17(3,8-27(16,24)25)14-11(18)7-12(26-14)10-4-5-23-13(6-10)20-9-21-23/h4-7,9H,8H2,1-3H3,(H2,19,22)/t17-/m0/s1
InChIKeyQODXBINQRMTKEF-KRWDZBQOSA-N
XLogP2.89
TPSA102.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(N)=N[C@](C)(c2sc(-c3ccn4ncnc4c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is QODXBINQRMTKEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18ClN5O2S2/c1-16(2)15(19)22-17(3,8-27(16,24)25)14-11(18)7-12(26-14)10-4-5-23-13(6-10)20-9-21-23/h4-7,9H,8H2,1-3H3,(H2,19,22)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.95 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89095167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).