ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate

C17H20F3N3O3S — CID 3773745

IUPACethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F
InChIInChI=1S/C17H20F3N3O3S/c1-3-13(24)22-16(17(18,19)20,15(25)26-4-2)23-14-11(9-21)10-7-5-6-8-12(10)27-14/h23H,3-8H2,1-2H3,(H,22,24)
InChIKeyKMXVYEJOZYWJKY-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.26
Rot. Bonds6

About ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate

ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 3773745) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID3773745
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Nameethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F
InChIInChI=1S/C17H20F3N3O3S/c1-3-13(24)22-16(17(18,19)20,15(25)26-4-2)23-14-11(9-21)10-7-5-6-8-12(10)27-14/h23H,3-8H2,1-2H3,(H,22,24)
InChIKeyKMXVYEJOZYWJKY-UHFFFAOYSA-N
XLogP3.26
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 7129809
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate
CID 4143184
ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 40573615
methyl (2R)-2-acetamido-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
CID 7277630
methyl 2-[[2-[(2-chloroacetyl)amino]-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3768709
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 658359
ethyl 4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoate
CID 3119913
ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 5322265
methyl 2-[[3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3644439
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] propanoate
CID 7851205
methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98054804
N-[2,2,2-trichloro-1-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]ethyl]propanamide
CID 3607339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 3773745) is ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is CCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is KMXVYEJOZYWJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-3-13(24)22-16(17(18,19)20,15(25)26-4-2)23-14-11(9-21)10-7-5-6-8-12(10)27-14/h23H,3-8H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 403.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is sourced from PubChem (CID 3773745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).