N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

C23H23N5O2S — CID 6414640

IUPACN-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESC=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3ccccc3OC)nc21
InChIInChI=1S/C23H23N5O2S/c1-4-14-28-17-12-8-6-10-15(17)20-21(28)25-23(27-26-20)31-19(5-2)22(29)24-16-11-7-9-13-18(16)30-3/h4,6-13,19H,1,5,14H2,2-3H3,(H,24,29)
InChIKeyYYZUYIGVGMTGAU-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.68
Rot. Bonds8

About N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide

N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (PubChem CID 6414640) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
PubChem CID6414640
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
SMILESC=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3ccccc3OC)nc21
InChIInChI=1S/C23H23N5O2S/c1-4-14-28-17-12-8-6-10-15(17)20-21(28)25-23(27-26-20)31-19(5-2)22(29)24-16-11-7-9-13-18(16)30-3/h4,6-13,19H,1,5,14H2,2-3H3,(H,24,29)
InChIKeyYYZUYIGVGMTGAU-UHFFFAOYSA-N
XLogP4.68
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6407728
N-(2-methoxyphenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2938909
(2R)-N-(1,3-benzothiazol-2-yl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6403616
N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2894400
ethyl 2-[2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5289929
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6406931
N-(5-chloro-2-pyridinyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 23885624
(2S)-N-(4-propanoylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 41326992
(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401826
(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 6406889
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 7712428
ethyl 4-methyl-2-[2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoylamino]-1,3-thiazole-5-carboxylate
CID 6410355

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide (CID 6414640) is N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3ccccc3OC)nc21.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
The InChIKey is YYZUYIGVGMTGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-4-14-28-17-12-8-6-10-15(17)20-21(28)25-23(27-26-20)31-19(5-2)22(29)24-16-11-7-9-13-18(16)30-3/h4,6-13,19H,1,5,14H2,2-3H3,(H,24,29).
What are the key properties of N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide?
N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide has a molecular weight of 433.54 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 6414640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).