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

C16H19ClN4O3S2 — CID 89095133

IUPAC(3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1ncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)cn1
InChIInChI=1S/C16H19ClN4O3S2/c1-15(2)13(18)21-16(3,8-26(15,22)23)12-10(17)5-11(25-12)9-6-19-14(24-4)20-7-9/h5-7H,8H2,1-4H3,(H2,18,21)/t16-/m0/s1
InChIKeySBWUCYAKBKWXFI-INIZCTEOSA-N
MW414.94 g/mol
LogP2.65
Rot. Bonds3

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

(3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095133) has the molecular formula C16H19ClN4O3S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095133
Molecular FormulaC16H19ClN4O3S2
Molecular Weight414.94 g/mol
Exact Mass414.06
IUPAC Name(3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1ncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)cn1
InChIInChI=1S/C16H19ClN4O3S2/c1-15(2)13(18)21-16(3,8-26(15,22)23)12-10(17)5-11(25-12)9-6-19-14(24-4)20-7-9/h5-7H,8H2,1-4H3,(H2,18,21)/t16-/m0/s1
InChIKeySBWUCYAKBKWXFI-INIZCTEOSA-N
XLogP2.65
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095133) is (3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-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-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COc1ncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)cn1.
What is the InChIKey of (3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is SBWUCYAKBKWXFI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-15(2)13(18)21-16(3,8-26(15,22)23)12-10(17)5-11(25-12)9-6-19-14(24-4)20-7-9/h5-7H,8H2,1-4H3,(H2,18,21)/t16-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 414.94 g/mol, XLogP of 2.65, 3 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-(2-methoxypyrimidin-5-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).