methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

C25H30O8S — CID 22990043

IUPACmethyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESCCCOCCOc1ccc(Oc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1OCC
InChIInChI=1S/C25H30O8S/c1-4-11-30-12-13-32-22-8-6-21(17-23(22)31-5-2)33-20-7-9-24-19(16-20)15-18(25(26)29-3)10-14-34(24,27)28/h6-9,15-17H,4-5,10-14H2,1-3H3
InChIKeyWPQLGGGJLIDNKO-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.42
Rot. Bonds11

About methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (PubChem CID 22990043) has the molecular formula C25H30O8S and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
PubChem CID22990043
Molecular FormulaC25H30O8S
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC Namemethyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESCCCOCCOc1ccc(Oc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1OCC
InChIInChI=1S/C25H30O8S/c1-4-11-30-12-13-32-22-8-6-21(17-23(22)31-5-2)33-20-7-9-24-19(16-20)15-18(25(26)29-3)10-14-34(24,27)28/h6-9,15-17H,4-5,10-14H2,1-3H3
InChIKeyWPQLGGGJLIDNKO-UHFFFAOYSA-N
XLogP4.42
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate with MolForge

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Related Compounds

methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
CID 70026042
methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
CID 22989958
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[[2-(2-propoxyethoxy)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxamide
CID 22989959
methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
methyl 4-amino-3-(2-butoxyethoxy)benzoate
CID 61483522
2-propoxyethyl 4-ethoxy-3-methylbenzoate
CID 86939194
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740355
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-amino-4-propoxybenzoate
CID 43380309

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The IUPAC name of methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (CID 22990043) is methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.
What is the SMILES notation for methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The canonical SMILES for methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is CCCOCCOc1ccc(Oc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1OCC.
What is the InChIKey of methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The InChIKey is WPQLGGGJLIDNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O8S/c1-4-11-30-12-13-32-22-8-6-21(17-23(22)31-5-2)33-20-7-9-24-19(16-20)15-18(25(26)29-3)10-14-34(24,27)28/h6-9,15-17H,4-5,10-14H2,1-3H3.
What are the key properties of methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is sourced from PubChem (CID 22990043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).