2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C21H16N4O4S — CID 137266261

IUPAC2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O4S/c1-24(12-18-22-15-9-10-30-20(15)21(27)23-18)16-8-7-14(11-17(16)25(28)29)19(26)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,27)
InChIKeyBVYZOPMKCMAQFS-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.76
Rot. Bonds6

About 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137266261) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137266261
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O4S/c1-24(12-18-22-15-9-10-30-20(15)21(27)23-18)16-8-7-14(11-17(16)25(28)29)19(26)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,27)
InChIKeyBVYZOPMKCMAQFS-UHFFFAOYSA-N
XLogP3.76
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethyl-3-nitro-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
CID 135900640
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 47026025
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266156
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyridine-3-carboxamide
CID 135955535
2-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266192
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144
2-[[methyl-(4,5,6-trimethylpyrimidin-2-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 163317705

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137266261) is 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CN(Cc1nc2ccsc2c(=O)[nH]1)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BVYZOPMKCMAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-24(12-18-22-15-9-10-30-20(15)21(27)23-18)16-8-7-14(11-17(16)25(28)29)19(26)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,22,23,27).
What are the key properties of 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 420.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137266261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).