ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

C23H22N4O4S — CID 139229857

IUPACethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]nc(SCC(=O)Nc3cccc4ccccc34)n2c1C
InChIInChI=1S/C23H22N4O4S/c1-4-31-22(30)19-13(2)20-21(29)25-26-23(27(20)14(19)3)32-12-18(28)24-17-11-7-9-15-8-5-6-10-16(15)17/h5-11H,4,12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyQRYUQXCHQWPFCD-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.70
Rot. Bonds6

About ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate

ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate (PubChem CID 139229857) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
PubChem CID139229857
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Nameethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate
SMILESCCOC(=O)c1c(C)c2c(=O)[nH]nc(SCC(=O)Nc3cccc4ccccc34)n2c1C
InChIInChI=1S/C23H22N4O4S/c1-4-31-22(30)19-13(2)20-21(29)25-26-23(27(20)14(19)3)32-12-18(28)24-17-11-7-9-15-8-5-6-10-16(15)17/h5-11H,4,12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyQRYUQXCHQWPFCD-UHFFFAOYSA-N
XLogP3.70
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The IUPAC name of ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate (CID 139229857) is ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate.
What is the SMILES notation for ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The canonical SMILES for ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate is CCOC(=O)c1c(C)c2c(=O)[nH]nc(SCC(=O)Nc3cccc4ccccc34)n2c1C.
What is the InChIKey of ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
The InChIKey is QRYUQXCHQWPFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-31-22(30)19-13(2)20-21(29)25-26-23(27(20)14(19)3)32-12-18(28)24-17-11-7-9-15-8-5-6-10-16(15)17/h5-11H,4,12H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate?
ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dimethyl-4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxylate is sourced from PubChem (CID 139229857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).