(2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate

C23H21N3O4S — CID 30695655

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)ccc1=O
InChIInChI=1S/C23H21N3O4S/c1-2-3-14-25-21(27)13-12-16(24-25)23(29)30-15-22(28)26-17-8-4-6-10-19(17)31-20-11-7-5-9-18(20)26/h4-13H,2-3,14-15H2,1H3
InChIKeyMEUHJAIGVPQQFQ-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.03
Rot. Bonds6

About (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 30695655) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID30695655
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)ccc1=O
InChIInChI=1S/C23H21N3O4S/c1-2-3-14-25-21(27)13-12-16(24-25)23(29)30-15-22(28)26-17-8-4-6-10-19(17)31-20-11-7-5-9-18(20)26/h4-13H,2-3,14-15H2,1H3
InChIKeyMEUHJAIGVPQQFQ-UHFFFAOYSA-N
XLogP4.03
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate (CID 30695655) is (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)ccc1=O.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is MEUHJAIGVPQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-2-3-14-25-21(27)13-12-16(24-25)23(29)30-15-22(28)26-17-8-4-6-10-19(17)31-20-11-7-5-9-18(20)26/h4-13H,2-3,14-15H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 30695655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).