(2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide

C33H38N4O5S — CID 98354815

IUPAC(2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide
SMILESCCOc1ccc(-c2nnc(S[C@@H](CC)C(=O)Nc3ccccc3CC)nc2-c2ccc(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C33H38N4O5S/c1-7-21-13-11-12-14-24(21)34-32(38)29(8-2)43-33-35-30(22-15-17-25(41-9-3)27(19-22)39-5)31(36-37-33)23-16-18-26(42-10-4)28(20-23)40-6/h11-20,29H,7-10H2,1-6H3,(H,34,38)/t29-/m0/s1
InChIKeyIGOJZUVTHZNUGV-LJAQVGFWSA-N
MW602.76 g/mol
LogP7.09
Rot. Bonds14

About (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide

(2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide (PubChem CID 98354815) has the molecular formula C33H38N4O5S and a molecular weight of 602.76 g/mol. Its IUPAC name is (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide
PubChem CID98354815
Molecular FormulaC33H38N4O5S
Molecular Weight602.76 g/mol
Exact Mass602.26
IUPAC Name(2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide
SMILESCCOc1ccc(-c2nnc(S[C@@H](CC)C(=O)Nc3ccccc3CC)nc2-c2ccc(OCC)c(OC)c2)cc1OC
InChIInChI=1S/C33H38N4O5S/c1-7-21-13-11-12-14-24(21)34-32(38)29(8-2)43-33-35-30(22-15-17-25(41-9-3)27(19-22)39-5)31(36-37-33)23-16-18-26(42-10-4)28(20-23)40-6/h11-20,29H,7-10H2,1-6H3,(H,34,38)/t29-/m0/s1
InChIKeyIGOJZUVTHZNUGV-LJAQVGFWSA-N
XLogP7.09
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide
CID 46369008
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 23772249
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide
CID 23772254
N-[3-[1-(2-ethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902852
N-(2-methoxyphenyl)-2-[(5-propan-2-yl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2938909
2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 6418375
2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46369005
ethyl 4-amino-2-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758202
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylbutanamide
CID 16575604
N-(2-methoxyphenyl)-2-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6414640
2-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)acetamide
CID 2674953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide?
The IUPAC name of (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide (CID 98354815) is (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide.
What is the SMILES notation for (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide?
The canonical SMILES for (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide is CCOc1ccc(-c2nnc(S[C@@H](CC)C(=O)Nc3ccccc3CC)nc2-c2ccc(OCC)c(OC)c2)cc1OC.
What is the InChIKey of (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide?
The InChIKey is IGOJZUVTHZNUGV-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N4O5S/c1-7-21-13-11-12-14-24(21)34-32(38)29(8-2)43-33-35-30(22-15-17-25(41-9-3)27(19-22)39-5)31(36-37-33)23-16-18-26(42-10-4)28(20-23)40-6/h11-20,29H,7-10H2,1-6H3,(H,34,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide?
(2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide has a molecular weight of 602.76 g/mol, XLogP of 7.09, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,6-bis(4-ethoxy-3-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)butanamide is sourced from PubChem (CID 98354815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).