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

C16H14N4O4S — CID 25472537

IUPACN-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1c(NC(=O)CCn2cnc3sccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S/c1-10-12(3-2-4-13(10)20(23)24)18-14(21)5-7-19-9-17-15-11(16(19)22)6-8-25-15/h2-4,6,8-9H,5,7H2,1H3,(H,18,21)
InChIKeyCWXRIDQXUCFGOZ-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.70
Rot. Bonds5

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

N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 25472537) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID25472537
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1c(NC(=O)CCn2cnc3sccc3c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S/c1-10-12(3-2-4-13(10)20(23)24)18-14(21)5-7-19-9-17-15-11(16(19)22)6-8-25-15/h2-4,6,8-9H,5,7H2,1H3,(H,18,21)
InChIKeyCWXRIDQXUCFGOZ-UHFFFAOYSA-N
XLogP2.70
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.70
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

3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylsulfanylphenyl)propanamide
CID 55482148
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CID 51310536
N-[2-(azepan-1-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 38283315
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-3-nitrophenyl)butanamide
CID 26737759
N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437758
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594209
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78859797
3-methyl-N-[4-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]phenyl]butanamide
CID 33030651
3-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-propylpropanamide
CID 47137735
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 99171777
N-(3-methoxy-1-methylpyrazol-5-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 154781264

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 25472537) is N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1c(NC(=O)CCn2cnc3sccc3c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is CWXRIDQXUCFGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-10-12(3-2-4-13(10)20(23)24)18-14(21)5-7-19-9-17-15-11(16(19)22)6-8-25-15/h2-4,6,8-9H,5,7H2,1H3,(H,18,21).
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 358.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 25472537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).