(2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid

C23H25F3N2O3S — CID 71618248

IUPAC(2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2ccc3c(c2)[C@@]2(C)N=C(N)SC[C@H]2CCC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2OS.C2HF3O2/c1-21-17(13-25-20(22)23-21)7-3-5-14-9-10-16(12-19(14)21)15-6-4-8-18(11-15)24-2;3-2(4,5)1(6)7/h4,6,8-12,17H,3,5,7,13H2,1-2H3,(H2,22,23);(H,6,7)/t17-,21+;/m1./s1
InChIKeyYRFCHBGKILAVAO-JKSHRDEXSA-N
MW466.53 g/mol
LogP5.22
Rot. Bonds2

About (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid

(2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 71618248) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid
PubChem CID71618248
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name(2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2ccc3c(c2)[C@@]2(C)N=C(N)SC[C@H]2CCC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N2OS.C2HF3O2/c1-21-17(13-25-20(22)23-21)7-3-5-14-9-10-16(12-19(14)21)15-6-4-8-18(11-15)24-2;3-2(4,5)1(6)7/h4,6,8-12,17H,3,5,7,13H2,1-2H3,(H2,22,23);(H,6,7)/t17-,21+;/m1./s1
InChIKeyYRFCHBGKILAVAO-JKSHRDEXSA-N
XLogP5.22
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid (CID 71618248) is (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid is COc1cccc(-c2ccc3c(c2)[C@@]2(C)N=C(N)SC[C@H]2CCC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YRFCHBGKILAVAO-JKSHRDEXSA-N. The full InChI is InChI=1S/C21H24N2OS.C2HF3O2/c1-21-17(13-25-20(22)23-21)7-3-5-14-9-10-16(12-19(14)21)15-6-4-8-18(11-15)24-2;3-2(4,5)1(6)7/h4,6,8-12,17H,3,5,7,13H2,1-2H3,(H2,22,23);(H,6,7)/t17-,21+;/m1./s1.
What are the key properties of (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid?
(2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 466.53 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-14-(3-methoxyphenyl)-2-methyl-5-thia-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71618248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).