3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

C13H10N4O3S — CID 62207639

IUPAC3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESNc1ccc(Cn2cnc3sccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O3S/c14-10-2-1-8(5-11(10)17(19)20)6-16-7-15-12-9(13(16)18)3-4-21-12/h1-5,7H,6,14H2
InChIKeySOOYMISYEZPHQS-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.00
Rot. Bonds3

About 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 62207639) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID62207639
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESNc1ccc(Cn2cnc3sccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10N4O3S/c14-10-2-1-8(5-11(10)17(19)20)6-16-7-15-12-9(13(16)18)3-4-21-12/h1-5,7H,6,14H2
InChIKeySOOYMISYEZPHQS-UHFFFAOYSA-N
XLogP2.00
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 115557852
3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 103350053
3-[(3-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18195406
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 30812291
3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 55036937
3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzohydrazide
CID 63577338
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594246
3-[(4-pyrazol-1-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 42092857
1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one
CID 114761473
3-[[6-(ethylamino)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207128
2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
CID 55046334
3-(2-hydroxy-2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 110896890

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 62207639) is 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is Nc1ccc(Cn2cnc3sccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SOOYMISYEZPHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c14-10-2-1-8(5-11(10)17(19)20)6-16-7-15-12-9(13(16)18)3-4-21-12/h1-5,7H,6,14H2.
What are the key properties of 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 302.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62207639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).