(6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one

C14H12F3NO2S — CID 171924161

IUPAC(6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one
SMILESO=C1C=Cc2sccc2CN(C(=O)C(F)(F)F)CC/C=C\1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)13(20)18-7-2-1-3-11(19)4-5-12-10(9-18)6-8-21-12/h1,3-6,8H,2,7,9H2/b3-1-,5-4?
InChIKeyPUAAOEXAQZGPHJ-PRBJRFGISA-N
MW315.32 g/mol
LogP3.18
Rot. Bonds

About (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one

(6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one (PubChem CID 171924161) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one.

Molecular Properties

Compound Name(6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one
PubChem CID171924161
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name(6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one
SMILESO=C1C=Cc2sccc2CN(C(=O)C(F)(F)F)CC/C=C\1
InChIInChI=1S/C14H12F3NO2S/c15-14(16,17)13(20)18-7-2-1-3-11(19)4-5-12-10(9-18)6-8-21-12/h1,3-6,8H,2,7,9H2/b3-1-,5-4?
InChIKeyPUAAOEXAQZGPHJ-PRBJRFGISA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
5-(2,2,2-trifluoroacetyl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 166000150
2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-ethylbutan-1-one
CID 79809401
5-(2,2,2-trifluoroacetyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369281
4-(2,2,2-trifluoroacetyl)piperazin-2-one
CID 62733743
1-(6-bromo-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 169186453
7-bromo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 172557465
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)benzoic acid
CID 43452700
1-(7-amino-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 11334950
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one?
The IUPAC name of (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one (CID 171924161) is (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one.
What is the SMILES notation for (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one?
The canonical SMILES for (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one is O=C1C=Cc2sccc2CN(C(=O)C(F)(F)F)CC/C=C\1.
What is the InChIKey of (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one?
The InChIKey is PUAAOEXAQZGPHJ-PRBJRFGISA-N. The full InChI is InChI=1S/C14H12F3NO2S/c15-14(16,17)13(20)18-7-2-1-3-11(19)4-5-12-10(9-18)6-8-21-12/h1,3-6,8H,2,7,9H2/b3-1-,5-4?.
What are the key properties of (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one?
(6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one has a molecular weight of 315.32 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one is sourced from PubChem (CID 171924161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).