methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

C25H30O7S — CID 70026042

IUPACmethyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESCCCOc1ccc(COc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1OCCC
InChIInChI=1S/C25H30O7S/c1-4-11-30-22-8-6-18(14-23(22)31-12-5-2)17-32-21-7-9-24-20(16-21)15-19(25(26)29-3)10-13-33(24,27)28/h6-9,14-16H,4-5,10-13,17H2,1-3H3
InChIKeyWBIQVKSUGZCXPR-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.58
Rot. Bonds10

About methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate

methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (PubChem CID 70026042) has the molecular formula C25H30O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
PubChem CID70026042
Molecular FormulaC25H30O7S
Molecular Weight474.58 g/mol
Exact Mass474.17
IUPAC Namemethyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESCCCOc1ccc(COc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1OCCC
InChIInChI=1S/C25H30O7S/c1-4-11-30-22-8-6-18(14-23(22)31-12-5-2)17-32-21-7-9-24-20(16-21)15-19(25(26)29-3)10-13-33(24,27)28/h6-9,14-16H,4-5,10-13,17H2,1-3H3
InChIKeyWBIQVKSUGZCXPR-UHFFFAOYSA-N
XLogP4.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
CID 22989958
methyl 7-[3-ethoxy-4-(2-propoxyethoxy)phenoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
CID 22990043
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 3-[(4-fluorophenyl)methoxy]-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
CID 22989984
N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide
CID 3009392
methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
CID 158483188
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
(3-methoxy-4-propoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78840809
(3-methoxy-4-propoxyphenyl)methyl 4-(methoxymethyl)benzoate
CID 78791179
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The IUPAC name of methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (CID 70026042) is methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.
What is the SMILES notation for methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The canonical SMILES for methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is CCCOc1ccc(COc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1OCCC.
What is the InChIKey of methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The InChIKey is WBIQVKSUGZCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7S/c1-4-11-30-22-8-6-18(14-23(22)31-12-5-2)17-32-21-7-9-24-20(16-21)15-19(25(26)29-3)10-13-33(24,27)28/h6-9,14-16H,4-5,10-13,17H2,1-3H3.
What are the key properties of methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3,4-dipropoxyphenyl)methoxy]-1,1-dioxo-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is sourced from PubChem (CID 70026042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).