methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate

C22H17N5O3S — CID 71539750

IUPACmethyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIInChI=1S/C22H17N5O3S/c1-30-19(29)11-10-18(28)27-17-9-5-4-8-16(17)20-21(27)24-22(26-25-20)31-13-15-7-3-2-6-14(15)12-23/h2-9H,10-11,13H2,1H3
InChIKeyLGVMMZRPBJAHAY-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.74
Rot. Bonds6

About methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate

methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate (PubChem CID 71539750) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate
PubChem CID71539750
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Namemethyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21
InChIInChI=1S/C22H17N5O3S/c1-30-19(29)11-10-18(28)27-17-9-5-4-8-16(17)20-21(27)24-22(26-25-20)31-13-15-7-3-2-6-14(15)12-23/h2-9H,10-11,13H2,1H3
InChIKeyLGVMMZRPBJAHAY-UHFFFAOYSA-N
XLogP3.74
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate (CID 71539750) is methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate is COC(=O)CCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21.
What is the InChIKey of methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate?
The InChIKey is LGVMMZRPBJAHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-30-19(29)11-10-18(28)27-17-9-5-4-8-16(17)20-21(27)24-22(26-25-20)31-13-15-7-3-2-6-14(15)12-23/h2-9H,10-11,13H2,1H3.
What are the key properties of methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate?
methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate has a molecular weight of 431.48 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-cyanophenyl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indol-5-yl]-4-oxobutanoate is sourced from PubChem (CID 71539750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).