1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C25H20N4O3S2 — CID 70368763

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1Cc1nccs1
InChIInChI=1S/C25H20N4O3S2/c30-19-9-11-28-23(24(19)31)25(32)27(13-21-26-10-12-33-21)15-29(28)22-17-6-2-1-5-16(17)14-34-20-8-4-3-7-18(20)22/h1-12,22,31H,13-15H2
InChIKeyCTZSPSDGXMPEEG-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.96
Rot. Bonds3

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 70368763) has the molecular formula C25H20N4O3S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID70368763
Molecular FormulaC25H20N4O3S2
Molecular Weight488.59 g/mol
Exact Mass488.10
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1Cc1nccs1
InChIInChI=1S/C25H20N4O3S2/c30-19-9-11-28-23(24(19)31)25(32)27(13-21-26-10-12-33-21)15-29(28)22-17-6-2-1-5-16(17)14-34-20-8-4-3-7-18(20)22/h1-12,22,31H,13-15H2
InChIKeyCTZSPSDGXMPEEG-UHFFFAOYSA-N
XLogP3.96
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 70368763) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CSc3ccccc32)CN1Cc1nccs1.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is CTZSPSDGXMPEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S2/c30-19-9-11-28-23(24(19)31)25(32)27(13-21-26-10-12-33-21)15-29(28)22-17-6-2-1-5-16(17)14-34-20-8-4-3-7-18(20)22/h1-12,22,31H,13-15H2.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 488.59 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-(1,3-thiazol-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 70368763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).