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

C23H26O6S — CID 22989958

IUPACmethyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESCCCOCc1ccc(COc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1
InChIInChI=1S/C23H26O6S/c1-3-11-28-15-17-4-6-18(7-5-17)16-29-21-8-9-22-20(14-21)13-19(23(24)27-2)10-12-30(22,25)26/h4-9,13-14H,3,10-12,15-16H2,1-2H3
InChIKeyLWPIMJPKLNYJQQ-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.93
Rot. Bonds8

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

methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (PubChem CID 22989958) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
PubChem CID22989958
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Namemethyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate
SMILESCCCOCc1ccc(COc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1
InChIInChI=1S/C23H26O6S/c1-3-11-28-15-17-4-6-18(7-5-17)16-29-21-8-9-22-20(14-21)13-19(23(24)27-2)10-12-30(22,25)26/h4-9,13-14H,3,10-12,15-16H2,1-2H3
InChIKeyLWPIMJPKLNYJQQ-UHFFFAOYSA-N
XLogP3.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The IUPAC name of methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate (CID 22989958) is methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is CCCOCc1ccc(COc2ccc3c(c2)C=C(C(=O)OC)CCS3(=O)=O)cc1.
What is the InChIKey of methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
The InChIKey is LWPIMJPKLNYJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6S/c1-3-11-28-15-17-4-6-18(7-5-17)16-29-21-8-9-22-20(14-21)13-19(23(24)27-2)10-12-30(22,25)26/h4-9,13-14H,3,10-12,15-16H2,1-2H3.
What are the key properties of methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate?
methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate has a molecular weight of 430.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-7-[[4-(propoxymethyl)phenyl]methoxy]-2,3-dihydro-1λ6-benzothiepine-4-carboxylate is sourced from PubChem (CID 22989958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).