4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid

C20H13N5O6S — CID 23289753

IUPAC4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NCc3cccc([N+](=O)[O-])c3)c3cc([N+](=O)[O-])sc3n2)cc1
InChIInChI=1S/C20H13N5O6S/c26-20(27)13-6-4-12(5-7-13)17-22-18(15-9-16(25(30)31)32-19(15)23-17)21-10-11-2-1-3-14(8-11)24(28)29/h1-9H,10H2,(H,26,27)(H,21,22,23)
InChIKeyCSMDGGSXJXQYCX-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.49
Rot. Bonds7

About 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid

4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid (PubChem CID 23289753) has the molecular formula C20H13N5O6S and a molecular weight of 451.42 g/mol. Its IUPAC name is 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
PubChem CID23289753
Molecular FormulaC20H13N5O6S
Molecular Weight451.42 g/mol
Exact Mass451.06
IUPAC Name4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(NCc3cccc([N+](=O)[O-])c3)c3cc([N+](=O)[O-])sc3n2)cc1
InChIInChI=1S/C20H13N5O6S/c26-20(27)13-6-4-12(5-7-13)17-22-18(15-9-16(25(30)31)32-19(15)23-17)21-10-11-2-1-3-14(8-11)24(28)29/h1-9H,10H2,(H,26,27)(H,21,22,23)
InChIKeyCSMDGGSXJXQYCX-UHFFFAOYSA-N
XLogP4.49
TPSA161.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-chloro-4-methoxyphenyl)methylamino]-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289718
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
4-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid
CID 23289596
6-methyl-N-[(3-nitrophenyl)methyl]-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460094
6-chloro-N-[(3-nitrophenyl)methyl]-2-pyrazin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460093
N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 18460015
5,6-dimethyl-N-[(3-nitrophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460299
1-[6-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289451
2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460434
6-nitro-N-(2-phenylethyl)-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460262
N-[(4-fluorophenyl)methyl]-6-nitro-2-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 154490594
6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 66451490

Frequently Asked Questions

What is the IUPAC name of 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid (CID 23289753) is 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(NCc3cccc([N+](=O)[O-])c3)c3cc([N+](=O)[O-])sc3n2)cc1.
What is the InChIKey of 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
The InChIKey is CSMDGGSXJXQYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O6S/c26-20(27)13-6-4-12(5-7-13)17-22-18(15-9-16(25(30)31)32-19(15)23-17)21-10-11-2-1-3-14(8-11)24(28)29/h1-9H,10H2,(H,26,27)(H,21,22,23).
What are the key properties of 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid?
4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid has a molecular weight of 451.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-nitro-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 23289753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).