(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one

C21H20N4O2S — CID 7257510

IUPAC(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
SMILESCCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)c3ccc(OC)cc3)nc21
InChIInChI=1S/C21H20N4O2S/c1-4-25-17-8-6-5-7-16(17)18-20(25)22-21(24-23-18)28-13(2)19(26)14-9-11-15(27-3)12-10-14/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeyMMBNYJZHXIBQJH-ZDUSSCGKSA-N
MW392.48 g/mol
LogP4.37
Rot. Bonds6

About (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one

(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 7257510) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
PubChem CID7257510
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
SMILESCCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)c3ccc(OC)cc3)nc21
InChIInChI=1S/C21H20N4O2S/c1-4-25-17-8-6-5-7-16(17)18-20(25)22-21(24-23-18)28-13(2)19(26)14-9-11-15(27-3)12-10-14/h5-13H,4H2,1-3H3/t13-/m0/s1
InChIKeyMMBNYJZHXIBQJH-ZDUSSCGKSA-N
XLogP4.37
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 7257496
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 7712338
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7712372
(2R)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7262756
(2S)-N-(3-acetylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7262698
(2S)-1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 7262767
(2R)-N-(2-cyanophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanamide
CID 7712390
(2S)-N-carbamoyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-3-methylbutanamide
CID 7262765
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one
CID 46574248
methyl 2-[[2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]amino]acetate
CID 7262736
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 6409239
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 51139539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one (CID 7257510) is (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one is CCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)c3ccc(OC)cc3)nc21.
What is the InChIKey of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is MMBNYJZHXIBQJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-4-25-17-8-6-5-7-16(17)18-20(25)22-21(24-23-18)28-13(2)19(26)14-9-11-15(27-3)12-10-14/h5-13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 392.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 7257510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).