ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

C25H24O4S — CID 130239906

IUPACethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2COc2ccc(C)cc2)sc2c1CCCC2=O
InChIInChI=1S/C25H24O4S/c1-3-28-25(27)22-20-9-6-10-21(26)23(20)30-24(22)19-8-5-4-7-17(19)15-29-18-13-11-16(2)12-14-18/h4-5,7-8,11-14H,3,6,9-10,15H2,1-2H3
InChIKeyRICDEWQCFHIFEC-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.00
Rot. Bonds6

About ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 130239906) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID130239906
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Nameethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2COc2ccc(C)cc2)sc2c1CCCC2=O
InChIInChI=1S/C25H24O4S/c1-3-28-25(27)22-20-9-6-10-21(26)23(20)30-24(22)19-8-5-4-7-17(19)15-29-18-13-11-16(2)12-14-18/h4-5,7-8,11-14H,3,6,9-10,15H2,1-2H3
InChIKeyRICDEWQCFHIFEC-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239761
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
ethyl 2-(dimethylaminomethylideneamino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2829048
ethyl 3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 71747575
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787602
ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
CID 25032997
ethyl 2-[[2-(diethylamino)acetyl]amino]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 3123927
ethyl 2-(phenoxymethyl)benzoate
CID 14674220
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787603
ethyl 2-[[4-[(2S)-1-[(2Z)-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 99679922
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-amino-4,8-dioxo-1,5,6,7-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 46237850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate (CID 130239906) is ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2COc2ccc(C)cc2)sc2c1CCCC2=O.
What is the InChIKey of ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is RICDEWQCFHIFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S/c1-3-28-25(27)22-20-9-6-10-21(26)23(20)30-24(22)19-8-5-4-7-17(19)15-29-18-13-11-16(2)12-14-18/h4-5,7-8,11-14H,3,6,9-10,15H2,1-2H3.
What are the key properties of ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-methylphenoxy)methyl]phenyl]-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 130239906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).