(3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine

C22H26N2O4S2 — CID 160854166

IUPAC(3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1ccc2c(c1)Cc1cc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)ccc1S(=O)(=O)C2
InChIInChI=1S/C22H26N2O4S2/c1-14-5-6-15-12-29(25,26)19-8-7-18(11-17(19)10-16(15)9-14)22(4)13-30(27,28)21(2,3)20(23)24-22/h5-9,11H,10,12-13H2,1-4H3,(H2,23,24)/t22-/m0/s1
InChIKeySJQOEFYIZMSYDD-QFIPXVFZSA-N
MW446.59 g/mol
LogP2.65
Rot. Bonds1

About (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 160854166) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID160854166
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name(3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1ccc2c(c1)Cc1cc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)ccc1S(=O)(=O)C2
InChIInChI=1S/C22H26N2O4S2/c1-14-5-6-15-12-29(25,26)19-8-7-18(11-17(19)10-16(15)9-14)22(4)13-30(27,28)21(2,3)20(23)24-22/h5-9,11H,10,12-13H2,1-4H3,(H2,23,24)/t22-/m0/s1
InChIKeySJQOEFYIZMSYDD-QFIPXVFZSA-N
XLogP2.65
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 160854166) is (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine is Cc1ccc2c(c1)Cc1cc([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)ccc1S(=O)(=O)C2.
What is the InChIKey of (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is SJQOEFYIZMSYDD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-14-5-6-15-12-29(25,26)19-8-7-18(11-17(19)10-16(15)9-14)22(4)13-30(27,28)21(2,3)20(23)24-22/h5-9,11H,10,12-13H2,1-4H3,(H2,23,24)/t22-/m0/s1.
What are the key properties of (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 446.59 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,6,6-trimethyl-3-(9-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 160854166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).