thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone

C17H15F3N2OS — CID 3803286

IUPACthiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone
SMILESO=C(c1cccs1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H15F3N2OS/c18-17(19,20)11-5-6-13-14(9-11)22(10-12-3-1-7-21(12)13)16(23)15-4-2-8-24-15/h2,4-6,8-9,12H,1,3,7,10H2
InChIKeyCJUPNVRNRUXRQN-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.40
Rot. Bonds1

About thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone

thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone (PubChem CID 3803286) has the molecular formula C17H15F3N2OS and a molecular weight of 352.38 g/mol. Its IUPAC name is thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone.

Molecular Properties

Compound Namethiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone
PubChem CID3803286
Molecular FormulaC17H15F3N2OS
Molecular Weight352.38 g/mol
Exact Mass352.09
IUPAC Namethiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone
SMILESO=C(c1cccs1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H15F3N2OS/c18-17(19,20)11-5-6-13-14(9-11)22(10-12-3-1-7-21(12)13)16(23)15-4-2-8-24-15/h2,4-6,8-9,12H,1,3,7,10H2
InChIKeyCJUPNVRNRUXRQN-UHFFFAOYSA-N
XLogP4.40
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 953308
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 27555225
5-benzylsulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 3811411
(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 6558107
thiophen-2-yl-[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 815293
[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone
CID 58857201
thiophen-2-yl-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]methanone
CID 1469592
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 32756616
(3aR)-5-(4-iodophenyl)sulfonyl-8-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 40822523
1-(thiophene-2-carbonyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51150537
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone?
The IUPAC name of thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone (CID 3803286) is thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone.
What is the SMILES notation for thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone?
The canonical SMILES for thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone is O=C(c1cccs1)N1CC2CCCN2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone?
The InChIKey is CJUPNVRNRUXRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2OS/c18-17(19,20)11-5-6-13-14(9-11)22(10-12-3-1-7-21(12)13)16(23)15-4-2-8-24-15/h2,4-6,8-9,12H,1,3,7,10H2.
What are the key properties of thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone?
thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone has a molecular weight of 352.38 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl-[7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-5-yl]methanone is sourced from PubChem (CID 3803286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).