N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C16H14N4O5S — CID 8594209

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc3sccc3c2=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O5S/c1-9-5-12(20(23)24)13(25-2)6-11(9)18-14(21)7-19-8-17-15-10(16(19)22)3-4-26-15/h3-6,8H,7H2,1-2H3,(H,18,21)
InChIKeyRYBKKTVNVOJQRJ-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.32
Rot. Bonds5

About N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 8594209) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID8594209
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCOc1cc(NC(=O)Cn2cnc3sccc3c2=O)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O5S/c1-9-5-12(20(23)24)13(25-2)6-11(9)18-14(21)7-19-8-17-15-10(16(19)22)3-4-26-15/h3-6,8H,7H2,1-2H3,(H,18,21)
InChIKeyRYBKKTVNVOJQRJ-UHFFFAOYSA-N
XLogP2.32
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methoxy-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594223
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594246
N-(3,5-dimethylphenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18083656
N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25472537
N-[(2-methoxyphenyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 27687387
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 3628825
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
N-(2,5-dichlorophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17444773
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 26197720
N-(4,5-dimethyl-2-nitrophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 7629391
N-[4-(4-methylphenoxy)phenyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18083982
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 8594209) is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is COc1cc(NC(=O)Cn2cnc3sccc3c2=O)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is RYBKKTVNVOJQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-9-5-12(20(23)24)13(25-2)6-11(9)18-14(21)7-19-8-17-15-10(16(19)22)3-4-26-15/h3-6,8H,7H2,1-2H3,(H,18,21).
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 374.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 8594209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).