7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

C18H17BrN4O2S — CID 57393160

IUPAC7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESCCCCn1cc(C2=NS(=O)(=O)c3cc(Br)cnc3N2)c2ccccc21
InChIInChI=1S/C18H17BrN4O2S/c1-2-3-8-23-11-14(13-6-4-5-7-15(13)23)17-21-18-16(26(24,25)22-17)9-12(19)10-20-18/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,22)
InChIKeyHAVURFSGNAIDEO-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.16
Rot. Bonds4

About 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide

7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide (PubChem CID 57393160) has the molecular formula C18H17BrN4O2S and a molecular weight of 433.33 g/mol. Its IUPAC name is 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
PubChem CID57393160
Molecular FormulaC18H17BrN4O2S
Molecular Weight433.33 g/mol
Exact Mass432.03
IUPAC Name7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILESCCCCn1cc(C2=NS(=O)(=O)c3cc(Br)cnc3N2)c2ccccc21
InChIInChI=1S/C18H17BrN4O2S/c1-2-3-8-23-11-14(13-6-4-5-7-15(13)23)17-21-18-16(26(24,25)22-17)9-12(19)10-20-18/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,22)
InChIKeyHAVURFSGNAIDEO-UHFFFAOYSA-N
XLogP4.16
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The IUPAC name of 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide (CID 57393160) is 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The canonical SMILES for 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide is CCCCn1cc(C2=NS(=O)(=O)c3cc(Br)cnc3N2)c2ccccc21.
What is the InChIKey of 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
The InChIKey is HAVURFSGNAIDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2S/c1-2-3-8-23-11-14(13-6-4-5-7-15(13)23)17-21-18-16(26(24,25)22-17)9-12(19)10-20-18/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,22).
What are the key properties of 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide?
7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide has a molecular weight of 433.33 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(1-butylindol-3-yl)-4H-pyrido[2,3-e][1,2,4]thiadiazine 1,1-dioxide is sourced from PubChem (CID 57393160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).