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

C21H21F4N3O4S — CID 579515

IUPACethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(F)c1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C21H21F4N3O4S/c1-2-32-19(31)20(21(23,24)25,27-17(30)11-6-5-7-12(22)10-11)28-18-15(16(26)29)13-8-3-4-9-14(13)33-18/h5-7,10,28H,2-4,8-9H2,1H3,(H2,26,29)(H,27,30)
InChIKeyMMTCYLHPOYKDDL-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.53
Rot. Bonds7

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

ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate (PubChem CID 579515) has the molecular formula C21H21F4N3O4S and a molecular weight of 487.48 g/mol. Its IUPAC name is ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
PubChem CID579515
Molecular FormulaC21H21F4N3O4S
Molecular Weight487.48 g/mol
Exact Mass487.12
IUPAC Nameethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(F)c1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C21H21F4N3O4S/c1-2-32-19(31)20(21(23,24)25,27-17(30)11-6-5-7-12(22)10-11)28-18-15(16(26)29)13-8-3-4-9-14(13)33-18/h5-7,10,28H,2-4,8-9H2,1H3,(H2,26,29)(H,27,30)
InChIKeyMMTCYLHPOYKDDL-UHFFFAOYSA-N
XLogP3.53
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
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

Propanoic acid, 2-acetylamino-2-(4,5,6,7-tetrahydro-3-aminocarbonyl-2-benzothienylamino)-3,3,3-trifluoro-, methyl ester
CID 623750
methyl [2,4-dioxo-3-(2-phenylethyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl]acetate
CID 2219620
Methyl 2-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-3,3,3-trifluoro-2-((methoxycarbonyl)amino)propanoate
CID 658937
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 3825379
Ethyl 2-({3-carbamoyl-4H,5H,6H-cyclopenta[B]thiophen-2-YL}amino)-3,3,3-trifluoro-2-[(4-fluorophenyl)formamido]propanoate
CID 5322265
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 658359
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 3716254
2-[[1,1,1,3,3,3-Hexafluoro-2-[(2-fluorobenzoyl)amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1716532
ethyl N-[3-(aminocarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoroalaninate
CID 3644443
Ethyl 2-({3-carbamoyl-4H,5H,6H-cyclopenta[B]thiophen-2-YL}amino)-2-[(2-chlorophenyl)formamido]-3,3,3-trifluoropropanoate
CID 5322264
ethyl (1-benzyl-2,4-dioxo-1,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-3(2H)-yl)acetate
CID 8029921
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 3700929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate (CID 579515) is ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate is CCOC(=O)C(NC(=O)c1cccc(F)c1)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
The InChIKey is MMTCYLHPOYKDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O4S/c1-2-32-19(31)20(21(23,24)25,27-17(30)11-6-5-7-12(22)10-11)28-18-15(16(26)29)13-8-3-4-9-14(13)33-18/h5-7,10,28H,2-4,8-9H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate?
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate has a molecular weight of 487.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 579515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).