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

C19H19ClF3N3O3S2 — CID 89419901

IUPAC(3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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(-c3cncc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C19H19ClF3N3O3S2/c1-17(10-31(27,28)18(16(24)26-17)2-4-29-5-3-18)15-13(20)7-14(30-15)11-6-12(9-25-8-11)19(21,22)23/h6-9H,2-5,10H2,1H3,(H2,24,26)/t17-/m0/s1
InChIKeyQNCLBVGRWYZFIY-KRWDZBQOSA-N
MW493.96 g/mol
LogP4.03
Rot. Bonds2

About (3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 89419901) has the molecular formula C19H19ClF3N3O3S2 and a molecular weight of 493.96 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID89419901
Molecular FormulaC19H19ClF3N3O3S2
Molecular Weight493.96 g/mol
Exact Mass493.05
IUPAC Name(3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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(-c3cncc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1
InChIInChI=1S/C19H19ClF3N3O3S2/c1-17(10-31(27,28)18(16(24)26-17)2-4-29-5-3-18)15-13(20)7-14(30-15)11-6-12(9-25-8-11)19(21,22)23/h6-9H,2-5,10H2,1H3,(H2,24,26)/t17-/m0/s1
InChIKeyQNCLBVGRWYZFIY-KRWDZBQOSA-N
XLogP4.03
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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

(3e,5s)-5-{3-Chloro-5-[5-(Prop-1-Yn-1-Yl)pyridin-3-Yl]thiophen-2-Yl}-2,5-Dimethyl-1,2,4-Thiadiazinan-3-Imine 1,1-Dioxide
CID 68111516
5-[5-[(8S)-10-amino-8-methyl-6,6-dioxo-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 71532170
5-[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]pyridine-3-carbonitrile
CID 71532227
(3S)-3-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 71532284
5-[5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 89419831
(3S)-3-[3-chloro-5-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1lambda6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 89419835
(5S,8S)-8-[3-chloro-5-(2-phenyl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419887
(5S,8S)-8-[3-chloro-5-(5-morpholin-4-yl-3-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419890
5-[5-[(5S)-10-amino-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 89419891
(5S,8S)-8-[3-chloro-5-(2-thiophen-3-yl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419897
(5S,8S)-8-[3-chloro-5-(2-thiophen-2-yl-4-pyridinyl)thiophen-2-yl]-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 89419899
5-[5-[(5R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6lambda6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-chlorothiophen-2-yl]pyridine-3-carbonitrile
CID 89419911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 89419901) is (3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]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(-c3cncc(C(F)(F)F)c3)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1.
What is the InChIKey of (3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is QNCLBVGRWYZFIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClF3N3O3S2/c1-17(10-31(27,28)18(16(24)26-17)2-4-29-5-3-18)15-13(20)7-14(30-15)11-6-12(9-25-8-11)19(21,22)23/h6-9H,2-5,10H2,1H3,(H2,24,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]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 493.96 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-[5-(trifluoromethyl)-3-pyridinyl]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 89419901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).