(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

C21H18ClF3N2O2S2 — CID 71532491

IUPAC(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2sc(C#CCc3cc(F)c(F)c(F)c3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C21H18ClF3N2O2S2/c1-20(11-31(28,29)21(6-3-7-21)19(26)27-20)18-14(22)10-13(30-18)5-2-4-12-8-15(23)17(25)16(24)9-12/h8-10H,3-4,6-7,11H2,1H3,(H2,26,27)/t20-/m0/s1
InChIKeyGBJQQTZKCKUYBI-FQEVSTJZSA-N
MW486.97 g/mol
LogP4.34
Rot. Bonds2

About (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine

(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (PubChem CID 71532491) has the molecular formula C21H18ClF3N2O2S2 and a molecular weight of 486.97 g/mol. Its IUPAC name is (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.

Molecular Properties

Compound Name(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
PubChem CID71532491
Molecular FormulaC21H18ClF3N2O2S2
Molecular Weight486.97 g/mol
Exact Mass486.05
IUPAC Name(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
SMILESC[C@@]1(c2sc(C#CCc3cc(F)c(F)c(F)c3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1
InChIInChI=1S/C21H18ClF3N2O2S2/c1-20(11-31(28,29)21(6-3-7-21)19(26)27-20)18-14(22)10-13(30-18)5-2-4-12-8-15(23)17(25)16(24)9-12/h8-10H,3-4,6-7,11H2,1H3,(H2,26,27)/t20-/m0/s1
InChIKeyGBJQQTZKCKUYBI-FQEVSTJZSA-N
XLogP4.34
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The IUPAC name of (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine (CID 71532491) is (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine.
What is the SMILES notation for (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The canonical SMILES for (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is C[C@@]1(c2sc(C#CCc3cc(F)c(F)c(F)c3)cc2Cl)CS(=O)(=O)C2(CCC2)C(N)=N1.
What is the InChIKey of (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
The InChIKey is GBJQQTZKCKUYBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S2/c1-20(11-31(28,29)21(6-3-7-21)19(26)27-20)18-14(22)10-13(30-18)5-2-4-12-8-15(23)17(25)16(24)9-12/h8-10H,3-4,6-7,11H2,1H3,(H2,26,27)/t20-/m0/s1.
What are the key properties of (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine?
(7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine has a molecular weight of 486.97 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[3-chloro-5-[3-(3,4,5-trifluorophenyl)prop-1-ynyl]thiophen-2-yl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine is sourced from PubChem (CID 71532491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).