4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate

C15H12N5O3S- — CID 7452229

IUPAC4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate
SMILESCc1sc2ncnc(N/N=C\c3ccc([O-])c([N+](=O)[O-])c3)c2c1C
InChIInChI=1S/C15H13N5O3S/c1-8-9(2)24-15-13(8)14(16-7-17-15)19-18-6-10-3-4-12(21)11(5-10)20(22)23/h3-7,21H,1-2H3,(H,16,17,19)/p-1/b18-6-
InChIKeyMPMQIBLIICOMBB-FXBPXSCXSA-M
MW342.36 g/mol
LogP2.74
Rot. Bonds4

About 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate

4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate (PubChem CID 7452229) has the molecular formula C15H12N5O3S- and a molecular weight of 342.36 g/mol. Its IUPAC name is 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate
PubChem CID7452229
Molecular FormulaC15H12N5O3S-
Molecular Weight342.36 g/mol
Exact Mass342.07
IUPAC Name4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate
SMILESCc1sc2ncnc(N/N=C\c3ccc([O-])c([N+](=O)[O-])c3)c2c1C
InChIInChI=1S/C15H13N5O3S/c1-8-9(2)24-15-13(8)14(16-7-17-15)19-18-6-10-3-4-12(21)11(5-10)20(22)23/h3-7,21H,1-2H3,(H,16,17,19)/p-1/b18-6-
InChIKeyMPMQIBLIICOMBB-FXBPXSCXSA-M
XLogP2.74
TPSA116.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135702223
N-[4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]acetamide
CID 6272660
4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile
CID 6218625
N-[(4-ethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 4848657
N-(furan-2-ylmethylideneamino)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 3124056
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 6218691
4-[5-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]furan-2-yl]benzenesulfonamide
CID 6218436
2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 3785592
N-[(Z)-(3-nitrophenyl)methylideneamino]-6-(2-nitrophenyl)sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 6018816
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300235
4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7894601
4-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 8897399

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate?
The IUPAC name of 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate (CID 7452229) is 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate?
The canonical SMILES for 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate is Cc1sc2ncnc(N/N=C\c3ccc([O-])c([N+](=O)[O-])c3)c2c1C.
What is the InChIKey of 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate?
The InChIKey is MPMQIBLIICOMBB-FXBPXSCXSA-M. The full InChI is InChI=1S/C15H13N5O3S/c1-8-9(2)24-15-13(8)14(16-7-17-15)19-18-6-10-3-4-12(21)11(5-10)20(22)23/h3-7,21H,1-2H3,(H,16,17,19)/p-1/b18-6-.
What are the key properties of 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate?
4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate has a molecular weight of 342.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 7452229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).