ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate

C20H27NO2S — CID 10860899

IUPACethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate
SMILESCCOC(=O)CCCCCCc1sc(-c2ccccc2)cc1NC
InChIInChI=1S/C20H27NO2S/c1-3-23-20(22)14-10-5-4-9-13-18-17(21-2)15-19(24-18)16-11-7-6-8-12-16/h6-8,11-12,15,21H,3-5,9-10,13-14H2,1-2H3
InChIKeyKEBBMFKDOPSGHS-UHFFFAOYSA-N
MW345.51 g/mol
LogP5.51
Rot. Bonds10

About ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate

ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate (PubChem CID 10860899) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate
PubChem CID10860899
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Nameethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate
SMILESCCOC(=O)CCCCCCc1sc(-c2ccccc2)cc1NC
InChIInChI=1S/C20H27NO2S/c1-3-23-20(22)14-10-5-4-9-13-18-17(21-2)15-19(24-18)16-11-7-6-8-12-16/h6-8,11-12,15,21H,3-5,9-10,13-14H2,1-2H3
InChIKeyKEBBMFKDOPSGHS-UHFFFAOYSA-N
XLogP5.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethane;2-ethyl-N-methyl-5-phenylthiophen-3-amine
CID 167489781
ethyl 3,3-dimethyl-5-[3-(methylamino)-5-phenylthiophen-2-yl]-5-oxopentanoate
CID 10832329
3-[3-(methylamino)-5-phenylthiophen-2-yl]propanenitrile
CID 10538135
ethyl 6-(4,5-diphenyl-1,3-thiazol-2-yl)hexanoate
CID 69005381
ethyl 11-(4-ethyl-6-phenylpyridazin-3-yl)undecanoate
CID 11474967
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 5-(2-fluoro-4-phenylphenyl)pentanoate
CID 160730558
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethyl 6-[2-[3-(6-ethoxy-6-oxohexyl)-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophen-3-yl]hexanoate
CID 171591072

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate?
The IUPAC name of ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate (CID 10860899) is ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate is CCOC(=O)CCCCCCc1sc(-c2ccccc2)cc1NC.
What is the InChIKey of ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate?
The InChIKey is KEBBMFKDOPSGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-3-23-20(22)14-10-5-4-9-13-18-17(21-2)15-19(24-18)16-11-7-6-8-12-16/h6-8,11-12,15,21H,3-5,9-10,13-14H2,1-2H3.
What are the key properties of ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate?
ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate has a molecular weight of 345.51 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(methylamino)-5-phenylthiophen-2-yl]heptanoate is sourced from PubChem (CID 10860899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).