4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid

C21H16N4O4S — CID 23289596

IUPAC4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESCc1csc2nc(-c3ccc(C(=O)O)cc3)nc(NCc3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C21H16N4O4S/c1-12-11-30-20-17(12)19(22-10-13-3-2-4-16(9-13)25(28)29)23-18(24-20)14-5-7-15(8-6-14)21(26)27/h2-9,11H,10H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyMMHQAHYPQGAKKC-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.89
Rot. Bonds6

About 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid

4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid (PubChem CID 23289596) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
PubChem CID23289596
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESCc1csc2nc(-c3ccc(C(=O)O)cc3)nc(NCc3cccc([N+](=O)[O-])c3)c12
InChIInChI=1S/C21H16N4O4S/c1-12-11-30-20-17(12)19(22-10-13-3-2-4-16(9-13)25(28)29)23-18(24-20)14-5-7-15(8-6-14)21(26)27/h2-9,11H,10H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyMMHQAHYPQGAKKC-UHFFFAOYSA-N
XLogP4.89
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
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

4-[4-[(3-aminophenyl)methylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289424
4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289753
5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460299
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
6-methyl-N-[(3-nitrophenyl)methyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460094
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289718
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 81244731
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid
CID 12971879
6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 66451490
6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460093
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid (CID 23289596) is 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid is Cc1csc2nc(-c3ccc(C(=O)O)cc3)nc(NCc3cccc([N+](=O)[O-])c3)c12.
What is the InChIKey of 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The InChIKey is MMHQAHYPQGAKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-12-11-30-20-17(12)19(22-10-13-3-2-4-16(9-13)25(28)29)23-18(24-20)14-5-7-15(8-6-14)21(26)27/h2-9,11H,10H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid has a molecular weight of 420.45 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 23289596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).