1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one

C30H23N5O2S2 — CID 118222015

IUPAC1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)n1c2ccccc2c2nnc(SC(CC)C(=O)N3c4ccccc4Sc4ccccc43)nc21
InChIInChI=1S/C30H23N5O2S2/c1-3-5-18-26(36)35-20-13-7-6-12-19(20)27-28(35)31-30(33-32-27)39-23(4-2)29(37)34-21-14-8-10-16-24(21)38-25-17-11-9-15-22(25)34/h1,6-17,23H,4-5,18H2,2H3
InChIKeyHXNXFBNAIIOCAZ-UHFFFAOYSA-N
MW549.68 g/mol
LogP6.73
Rot. Bonds6

About 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one

1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one (PubChem CID 118222015) has the molecular formula C30H23N5O2S2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one.

Molecular Properties

Compound Name1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one
PubChem CID118222015
Molecular FormulaC30H23N5O2S2
Molecular Weight549.68 g/mol
Exact Mass549.13
IUPAC Name1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one
SMILESC#CCCC(=O)n1c2ccccc2c2nnc(SC(CC)C(=O)N3c4ccccc4Sc4ccccc43)nc21
InChIInChI=1S/C30H23N5O2S2/c1-3-5-18-26(36)35-20-13-7-6-12-19(20)27-28(35)31-30(33-32-27)39-23(4-2)29(37)34-21-14-8-10-16-24(21)38-25-17-11-9-15-22(25)34/h1,6-17,23H,4-5,18H2,2H3
InChIKeyHXNXFBNAIIOCAZ-UHFFFAOYSA-N
XLogP6.73
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one?
The IUPAC name of 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one (CID 118222015) is 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one.
What is the SMILES notation for 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one?
The canonical SMILES for 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one is C#CCCC(=O)n1c2ccccc2c2nnc(SC(CC)C(=O)N3c4ccccc4Sc4ccccc43)nc21.
What is the InChIKey of 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one?
The InChIKey is HXNXFBNAIIOCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S2/c1-3-5-18-26(36)35-20-13-7-6-12-19(20)27-28(35)31-30(33-32-27)39-23(4-2)29(37)34-21-14-8-10-16-24(21)38-25-17-11-9-15-22(25)34/h1,6-17,23H,4-5,18H2,2H3.
What are the key properties of 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one?
1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one has a molecular weight of 549.68 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-oxo-1-phenothiazin-10-ylbutan-2-yl)sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]pent-4-yn-1-one is sourced from PubChem (CID 118222015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).