(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

C18H20ClFN2O2S2 — CID 90137860

IUPAC(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
SMILESCc1cc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)ccc1F
InChIInChI=1S/C18H20ClFN2O2S2/c1-10-7-11(5-6-13(10)20)14-8-12(19)15(25-14)18(4)9-26(23,24)17(2,3)16(21)22-18/h5-8H,9H2,1-4H3,(H2,21,22)/t18-/m0/s1
InChIKeyUCGQLFVKVYIROF-SFHVURJKSA-N
MW414.96 g/mol
LogP4.30
Rot. Bonds2

About (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

(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 (PubChem CID 90137860) has the molecular formula C18H20ClFN2O2S2 and a molecular weight of 414.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90137860
Molecular FormulaC18H20ClFN2O2S2
Molecular Weight414.96 g/mol
Exact Mass414.06
IUPAC Name(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
SMILESCc1cc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)ccc1F
InChIInChI=1S/C18H20ClFN2O2S2/c1-10-7-11(5-6-13(10)20)14-8-12(19)15(25-14)18(4)9-26(23,24)17(2,3)16(21)22-18/h5-8H,9H2,1-4H3,(H2,21,22)/t18-/m0/s1
InChIKeyUCGQLFVKVYIROF-SFHVURJKSA-N
XLogP4.30
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)ccc1F.
What is the InChIKey of (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?
The InChIKey is UCGQLFVKVYIROF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClFN2O2S2/c1-10-7-11(5-6-13(10)20)14-8-12(19)15(25-14)18(4)9-26(23,24)17(2,3)16(21)22-18/h5-8H,9H2,1-4H3,(H2,21,22)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.96 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90137860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).