N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide

C21H18N4O3S — CID 22588506

IUPACN-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2ccc(Cn3nnc4ccsc4c3=O)cc2)c1
InChIInChI=1S/C21H18N4O3S/c1-28-17-4-2-3-15(11-17)12-22-20(26)16-7-5-14(6-8-16)13-25-21(27)19-18(23-24-25)9-10-29-19/h2-11H,12-13H2,1H3,(H,22,26)
InChIKeyFQICTBJWMMBETN-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.84
Rot. Bonds6

About N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide

N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide (PubChem CID 22588506) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide
PubChem CID22588506
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2ccc(Cn3nnc4ccsc4c3=O)cc2)c1
InChIInChI=1S/C21H18N4O3S/c1-28-17-4-2-3-15(11-17)12-22-20(26)16-7-5-14(6-8-16)13-25-21(27)19-18(23-24-25)9-10-29-19/h2-11H,12-13H2,1H3,(H,22,26)
InChIKeyFQICTBJWMMBETN-UHFFFAOYSA-N
XLogP2.84
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide
CID 126479054
4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 126479058
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101251
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 50817177
1-[(3-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzotriazole-5-carboxamide
CID 20973184
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
4-formyl-N-[(3-methoxyphenyl)methyl]benzamide
CID 155923762
ethane;4-[[6-[(3-methoxyphenyl)methylcarbamoyl]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 142804202

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide (CID 22588506) is N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide is COc1cccc(CNC(=O)c2ccc(Cn3nnc4ccsc4c3=O)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide?
The InChIKey is FQICTBJWMMBETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-17-4-2-3-15(11-17)12-22-20(26)16-7-5-14(6-8-16)13-25-21(27)19-18(23-24-25)9-10-29-19/h2-11H,12-13H2,1H3,(H,22,26).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide?
N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide has a molecular weight of 406.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-[(4-oxothieno[3,2-d]triazin-3-yl)methyl]benzamide is sourced from PubChem (CID 22588506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).