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 78101301

IUPAC3-[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
SMILESCC1(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)
InChIKeyDNHZFFCUHXIYBV-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.64
Rot. Bonds2

About 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

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 78101301) has the molecular formula C20H20ClF3N2O3S2 and a molecular weight of 492.97 g/mol. Its IUPAC name is 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 Name3-[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 CID78101301
Molecular FormulaC20H20ClF3N2O3S2
Molecular Weight492.97 g/mol
Exact Mass492.06
IUPAC Name3-[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
SMILESCC1(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)
InChIKeyDNHZFFCUHXIYBV-UHFFFAOYSA-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 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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Related Compounds

(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 71532285
(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5lambda6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 71532491
(3S)-3-[3-chloro-5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095169
(3S)-3-[3-chloro-5-(3,5-difluorophenyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095170
3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 89419832
3-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 89419863
5-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137869
4-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90137872
3-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]-2-fluorobenzonitrile
CID 90137873
(3S)-3-[3-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138966
3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 90137909
(5S)-5-[3-chloro-5-[3-methyl-5-(trifluoromethyl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 68111696

Frequently Asked Questions

What is the IUPAC name of 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 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 78101301) is 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 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 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 CC1(c2sc(-c3cccc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 78101301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).