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

C20H19F3N4O3S — CID 4143184

IUPACethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccncc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F
InChIInChI=1S/C20H19F3N4O3S/c1-2-30-18(29)19(20(21,22)23,26-16(28)12-7-9-25-10-8-12)27-17-14(11-24)13-5-3-4-6-15(13)31-17/h7-10,27H,2-6H2,1H3,(H,26,28)
InChIKeyFLDZRJRFBWPZDG-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.56
Rot. Bonds6

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

ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate (PubChem CID 4143184) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 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-(pyridine-4-carbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate
PubChem CID4143184
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Nameethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccncc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F
InChIInChI=1S/C20H19F3N4O3S/c1-2-30-18(29)19(20(21,22)23,26-16(28)12-7-9-25-10-8-12)27-17-14(11-24)13-5-3-4-6-15(13)31-17/h7-10,27H,2-6H2,1H3,(H,26,28)
InChIKeyFLDZRJRFBWPZDG-UHFFFAOYSA-N
XLogP3.56
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(propanoylamino)propanoate
CID 3773745
methyl (2R)-2-acetamido-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
CID 7277630
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
N-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 3887648
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-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]pyridine-3-carboxamide
CID 571633
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 658359
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
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 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
N-[2-[(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]thiophene-2-carboxamide
CID 3708640

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-(pyridine-4-carbonylamino)propanoate?
The IUPAC name of 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) is ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)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-(pyridine-4-carbonylamino)propanoate?
The canonical SMILES for ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate is CCOC(=O)C(NC(=O)c1ccncc1)(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-(pyridine-4-carbonylamino)propanoate?
The InChIKey is FLDZRJRFBWPZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-2-30-18(29)19(20(21,22)23,26-16(28)12-7-9-25-10-8-12)27-17-14(11-24)13-5-3-4-6-15(13)31-17/h7-10,27H,2-6H2,1H3,(H,26,28).
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-(pyridine-4-carbonylamino)propanoate?
ethyl 2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pyridine-4-carbonylamino)propanoate has a molecular weight of 452.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(pyridine-4-carbonylamino)propanoate is sourced from PubChem (CID 4143184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).