2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide

C20H22F5NO4S2 — CID 167629780

IUPAC2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide
SMILESO=C(Cc1sc2c(c1S(=O)(=O)CC1CC(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F
InChIInChI=1S/C20H22F5NO4S2/c21-10-3-9(4-10)8-32(29,30)18-13-5-11(26-19(28)20(23,24)25)1-2-16(13)31-17(18)7-15(27)12-6-14(12)22/h9-12,14H,1-8H2,(H,26,28)/t9?,10?,11-,12-,14-/m0/s1
InChIKeyNPWOEKDOBGNOFW-AYDCXROTSA-N
MW499.52 g/mol
LogP3.28
Rot. Bonds7

About 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide

2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide (PubChem CID 167629780) has the molecular formula C20H22F5NO4S2 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide
PubChem CID167629780
Molecular FormulaC20H22F5NO4S2
Molecular Weight499.52 g/mol
Exact Mass499.09
IUPAC Name2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide
SMILESO=C(Cc1sc2c(c1S(=O)(=O)CC1CC(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F
InChIInChI=1S/C20H22F5NO4S2/c21-10-3-9(4-10)8-32(29,30)18-13-5-11(26-19(28)20(23,24)25)1-2-16(13)31-17(18)7-15(27)12-6-14(12)22/h9-12,14H,1-8H2,(H,26,28)/t9?,10?,11-,12-,14-/m0/s1
InChIKeyNPWOEKDOBGNOFW-AYDCXROTSA-N
XLogP3.28
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide with MolForge

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Related Compounds

N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003728
N-[(5S)-5-amino-3-[(3-fluorocyclobutyl)sulfamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003717
2,2,2-trifluoro-N-(8-methoxy-5-sulfamoyl-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 76585456
1-cyclopropyl-2-[(5S)-3-[(3,3-difluorocyclobutyl)methylsulfonyl]-5-[3-(2,5-dimethylpyrazol-3-yl)-2-sulfanylidenepropyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
CID 167532483
N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 166003688
2,2,2-trifluoro-N-(6-oxopiperidin-3-yl)acetamide
CID 63374613
2,2,2-trifluoro-N-[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 11448303
(5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167559368
trans-(1R,2S)-N-[(5S)-3-(cyclopropylmethylsulfamoyl)-5-[[[3-(difluoromethyl)-1-methylpyrazol-5-yl]amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 175156903
[4-nitro-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 18690041
N-(2-bromo-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-2,2,2-trifluoroacetamide
CID 58686975
N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide
CID 22082988

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide (CID 167629780) is 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide is O=C(Cc1sc2c(c1S(=O)(=O)CC1CC(F)C1)C[C@@H](NC(=O)C(F)(F)F)CC2)[C@H]1C[C@@H]1F.
What is the InChIKey of 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide?
The InChIKey is NPWOEKDOBGNOFW-AYDCXROTSA-N. The full InChI is InChI=1S/C20H22F5NO4S2/c21-10-3-9(4-10)8-32(29,30)18-13-5-11(26-19(28)20(23,24)25)1-2-16(13)31-17(18)7-15(27)12-6-14(12)22/h9-12,14H,1-8H2,(H,26,28)/t9?,10?,11-,12-,14-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide?
2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide has a molecular weight of 499.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(5S)-3-[(3-fluorocyclobutyl)methylsulfonyl]-2-[2-[(1R,2S)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetamide is sourced from PubChem (CID 167629780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).