ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate

C25H30O5S — CID 123499914

IUPACethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)c1c(C)sc(C2=CCOCC2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C25H30O5S/c1-4-28-23(25(26)29-5-2)21-16(3)31-24(17-10-13-27-14-11-17)22(21)19-8-9-20-18(15-19)7-6-12-30-20/h8-10,15,23H,4-7,11-14H2,1-3H3
InChIKeyCPGFSEUTJWRTLV-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.49
Rot. Bonds7

About ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate

ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate (PubChem CID 123499914) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate
PubChem CID123499914
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Nameethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)c1c(C)sc(C2=CCOCC2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C25H30O5S/c1-4-28-23(25(26)29-5-2)21-16(3)31-24(17-10-13-27-14-11-17)22(21)19-8-9-20-18(15-19)7-6-12-30-20/h8-10,15,23H,4-7,11-14H2,1-3H3
InChIKeyCPGFSEUTJWRTLV-UHFFFAOYSA-N
XLogP5.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
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ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
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ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
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2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
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2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;ethyl 2-[5-chloro-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(2,5-dimethylpyrazol-3-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
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3-bromo-1,2-thiazole;2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl 2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 161352823
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methyl (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate?
The IUPAC name of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate (CID 123499914) is ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate.
What is the SMILES notation for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate?
The canonical SMILES for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate is CCOC(=O)C(OCC)c1c(C)sc(C2=CCOCC2)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate?
The InChIKey is CPGFSEUTJWRTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c1-4-28-23(25(26)29-5-2)21-16(3)31-24(17-10-13-27-14-11-17)22(21)19-8-9-20-18(15-19)7-6-12-30-20/h8-10,15,23H,4-7,11-14H2,1-3H3.
What are the key properties of ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate?
ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate has a molecular weight of 442.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-(3,6-dihydro-2H-pyran-4-yl)-2-methylthiophen-3-yl]-2-ethoxyacetate is sourced from PubChem (CID 123499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).