(3S)-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 89095165

IUPAC(3S)-3-[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([C@]3(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)/t17-/m0/s1
InChIKeyVLFNKIUBFBAMHI-KRWDZBQOSA-N
MW413.95 g/mol
LogP3.25
Rot. Bonds3

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

(3S)-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 89095165) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (3S)-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 Name(3S)-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 CID89095165
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name(3S)-3-[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([C@]3(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)/t17-/m0/s1
InChIKeyVLFNKIUBFBAMHI-KRWDZBQOSA-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 (3S)-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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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-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 89095165) is (3S)-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 (3S)-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 (3S)-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([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)ccn1.
What is the InChIKey of (3S)-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-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-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 (3S)-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 89095165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).