(3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C22H21F2N3O2S2 — CID 89095102

IUPAC(3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccccc2F)C(N)=N[C@](C)(c2sc(-c3cccc(N)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C22H21F2N3O2S2/c1-21(19-17(24)11-18(30-19)13-6-5-7-14(25)10-13)12-31(28,29)22(2,20(26)27-21)15-8-3-4-9-16(15)23/h3-11H,12,25H2,1-2H3,(H2,26,27)/t21-,22+/m0/s1
InChIKeyVONKECBHLDBQKN-FCHUYYIVSA-N
MW461.56 g/mol
LogP4.19
Rot. Bonds3

About (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095102) has the molecular formula C22H21F2N3O2S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095102
Molecular FormulaC22H21F2N3O2S2
Molecular Weight461.56 g/mol
Exact Mass461.10
IUPAC Name(3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccccc2F)C(N)=N[C@](C)(c2sc(-c3cccc(N)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C22H21F2N3O2S2/c1-21(19-17(24)11-18(30-19)13-6-5-7-14(25)10-13)12-31(28,29)22(2,20(26)27-21)15-8-3-4-9-16(15)23/h3-11H,12,25H2,1-2H3,(H2,26,27)/t21-,22+/m0/s1
InChIKeyVONKECBHLDBQKN-FCHUYYIVSA-N
XLogP4.19
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095102) is (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2ccccc2F)C(N)=N[C@](C)(c2sc(-c3cccc(N)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is VONKECBHLDBQKN-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H21F2N3O2S2/c1-21(19-17(24)11-18(30-19)13-6-5-7-14(25)10-13)12-31(28,29)22(2,20(26)27-21)15-8-3-4-9-16(15)23/h3-11H,12,25H2,1-2H3,(H2,26,27)/t21-,22+/m0/s1.
What are the key properties of (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 461.56 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[5-(3-aminophenyl)-3-fluorothiophen-2-yl]-6-(2-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).