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

C19H26F3N3O4S — CID 3825379

IUPACethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C19H26F3N3O4S/c1-3-5-10-13(26)24-18(19(20,21)22,17(28)29-4-2)25-16-14(15(23)27)11-8-6-7-9-12(11)30-16/h25H,3-10H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyOQKARIMHVKBIOW-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.27
Rot. Bonds9

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

ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate (PubChem CID 3825379) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 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-(pentanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
PubChem CID3825379
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Nameethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
SMILESCCCCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C19H26F3N3O4S/c1-3-5-10-13(26)24-18(19(20,21)22,17(28)29-4-2)25-16-14(15(23)27)11-8-6-7-9-12(11)30-16/h25H,3-10H2,1-2H3,(H2,23,27)(H,24,26)
InChIKeyOQKARIMHVKBIOW-UHFFFAOYSA-N
XLogP3.27
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.27
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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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-(pentanoylamino)propanoate?
The IUPAC name of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate (CID 3825379) is ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)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-(pentanoylamino)propanoate?
The canonical SMILES for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate is CCCCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OCC)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-(pentanoylamino)propanoate?
The InChIKey is OQKARIMHVKBIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4S/c1-3-5-10-13(26)24-18(19(20,21)22,17(28)29-4-2)25-16-14(15(23)27)11-8-6-7-9-12(11)30-16/h25H,3-10H2,1-2H3,(H2,23,27)(H,24,26).
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-(pentanoylamino)propanoate?
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate has a molecular weight of 449.50 g/mol, XLogP of 3.27, 9 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-(pentanoylamino)propanoate is sourced from PubChem (CID 3825379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).