5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide

C20H22N2O4S — CID 3066355

IUPAC5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide
SMILESCN(C)C(=O)C1c2ccccc2-c2ccccc2C(C(=O)N(C)C)S1(=O)=O
InChIInChI=1S/C20H22N2O4S/c1-21(2)19(23)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(27(17,25)26)20(24)22(3)4/h5-12,17-18H,1-4H3
InChIKeyOPGHXVLDKOMVRM-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.04
Rot. Bonds2

About 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide

5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide (PubChem CID 3066355) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide
PubChem CID3066355
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide
SMILESCN(C)C(=O)C1c2ccccc2-c2ccccc2C(C(=O)N(C)C)S1(=O)=O
InChIInChI=1S/C20H22N2O4S/c1-21(2)19(23)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(27(17,25)26)20(24)22(3)4/h5-12,17-18H,1-4H3
InChIKeyOPGHXVLDKOMVRM-UHFFFAOYSA-N
XLogP2.04
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide?
The IUPAC name of 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide (CID 3066355) is 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide.
What is the SMILES notation for 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide?
The canonical SMILES for 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide is CN(C)C(=O)C1c2ccccc2-c2ccccc2C(C(=O)N(C)C)S1(=O)=O.
What is the InChIKey of 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide?
The InChIKey is OPGHXVLDKOMVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-21(2)19(23)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)18(27(17,25)26)20(24)22(3)4/h5-12,17-18H,1-4H3.
What are the key properties of 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide?
5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,7-N,7-N-tetramethyl-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepine-5,7-dicarboxamide is sourced from PubChem (CID 3066355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).