(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

C20H20ClF3N2O3S2 — CID 71532285

IUPAC(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cccc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C20H20ClF3N2O3S2/c1-18(11-31(27,28)19(17(25)26-18)5-7-29-8-6-19)16-14(21)10-15(30-16)12-3-2-4-13(9-12)20(22,23)24/h2-4,9-10H,5-8,11H2,1H3,(H2,25,26)/t18-/m0/s1
InChIKeyDNHZFFCUHXIYBV-SFHVURJKSA-N
MW492.97 g/mol
LogP4.64
Rot. Bonds2

About (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 71532285) has the molecular formula C20H20ClF3N2O3S2 and a molecular weight of 492.97 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID71532285
Molecular FormulaC20H20ClF3N2O3S2
Molecular Weight492.97 g/mol
Exact Mass492.06
IUPAC Name(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESC[C@@]1(c2sc(-c3cccc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C20H20ClF3N2O3S2/c1-18(11-31(27,28)19(17(25)26-18)5-7-29-8-6-19)16-14(21)10-15(30-16)12-3-2-4-13(9-12)20(22,23)24/h2-4,9-10H,5-8,11H2,1H3,(H2,25,26)/t18-/m0/s1
InChIKeyDNHZFFCUHXIYBV-SFHVURJKSA-N
XLogP4.64
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 71532285) is (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is C[C@@]1(c2sc(-c3cccc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is DNHZFFCUHXIYBV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3S2/c1-18(11-31(27,28)19(17(25)26-18)5-7-29-8-6-19)16-14(21)10-15(30-16)12-3-2-4-13(9-12)20(22,23)24/h2-4,9-10H,5-8,11H2,1H3,(H2,25,26)/t18-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 492.97 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 71532285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).