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

C17H22F3N3O4S — CID 40573615

IUPACethyl (2S)-2-[(3-carbamoyl-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)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C17H22F3N3O4S/c1-3-11(24)22-16(17(18,19)20,15(26)27-4-2)23-14-12(13(21)25)9-7-5-6-8-10(9)28-14/h23H,3-8H2,1-2H3,(H2,21,25)(H,22,24)/t16-/m0/s1
InChIKeyCGHJJXRIEKPPAI-INIZCTEOSA-N
MW421.44 g/mol
LogP2.49
Rot. Bonds7

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

ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (PubChem CID 40573615) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
PubChem CID40573615
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Nameethyl (2S)-2-[(3-carbamoyl-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)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C17H22F3N3O4S/c1-3-11(24)22-16(17(18,19)20,15(26)27-4-2)23-14-12(13(21)25)9-7-5-6-8-10(9)28-14/h23H,3-8H2,1-2H3,(H2,21,25)(H,22,24)/t16-/m0/s1
InChIKeyCGHJJXRIEKPPAI-INIZCTEOSA-N
XLogP2.49
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.49
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

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-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 3773745
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-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 5322265
methyl (2R)-2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
CID 7121820
ethyl N-[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]carbamate
CID 621493
ethyl (2R)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 7129809
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
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
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 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5018115
2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 5091755

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The IUPAC name of ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate (CID 40573615) is ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The canonical SMILES for ethyl (2S)-2-[(3-carbamoyl-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)=O)CCCC2)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
The InChIKey is CGHJJXRIEKPPAI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22F3N3O4S/c1-3-11(24)22-16(17(18,19)20,15(26)27-4-2)23-14-12(13(21)25)9-7-5-6-8-10(9)28-14/h23H,3-8H2,1-2H3,(H2,21,25)(H,22,24)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate?
ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate has a molecular weight of 421.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(propanoylamino)propanoate is sourced from PubChem (CID 40573615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).