8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

C25H25N3O4S — CID 54584815

IUPAC8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(OCCN3CCS(=O)(=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C25H25N3O4S/c1-25(2)20-14-17(32-10-7-28-8-11-33(30,31)12-9-28)4-6-18(20)23(29)22-19-5-3-16(15-26)13-21(19)27-24(22)25/h3-6,13-14,27H,7-12H2,1-2H3
InChIKeyXBLAPMPMKLEWHJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.02
Rot. Bonds4

About 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 54584815) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID54584815
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILESCC1(C)c2cc(OCCN3CCS(=O)(=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C25H25N3O4S/c1-25(2)20-14-17(32-10-7-28-8-11-33(30,31)12-9-28)4-6-18(20)23(29)22-19-5-3-16(15-26)13-21(19)27-24(22)25/h3-6,13-14,27H,7-12H2,1-2H3
InChIKeyXBLAPMPMKLEWHJ-UHFFFAOYSA-N
XLogP3.02
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The IUPAC name of 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 54584815) is 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.
What is the SMILES notation for 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The canonical SMILES for 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CC1(C)c2cc(OCCN3CCS(=O)(=O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
The InChIKey is XBLAPMPMKLEWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-25(2)20-14-17(32-10-7-28-8-11-33(30,31)12-9-28)4-6-18(20)23(29)22-19-5-3-16(15-26)13-21(19)27-24(22)25/h3-6,13-14,27H,7-12H2,1-2H3.
What are the key properties of 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?
8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 463.56 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 54584815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).