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

C17H15N4O3S- — CID 7612956

IUPAC2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1sc2ncnc(N/N=C\c3ccccc3OCC(=O)[O-])c2c1C
InChIInChI=1S/C17H16N4O3S/c1-10-11(2)25-17-15(10)16(18-9-19-17)21-20-7-12-5-3-4-6-13(12)24-8-14(22)23/h3-7,9H,8H2,1-2H3,(H,22,23)(H,18,19,21)/p-1/b20-7-
InChIKeyROAHIHOAEMMJSD-SCDVKCJHSA-M
MW355.40 g/mol
LogP1.88
Rot. Bonds6

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

2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 7612956) has the molecular formula C17H15N4O3S- and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID7612956
Molecular FormulaC17H15N4O3S-
Molecular Weight355.40 g/mol
Exact Mass355.09
IUPAC Name2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1sc2ncnc(N/N=C\c3ccccc3OCC(=O)[O-])c2c1C
InChIInChI=1S/C17H16N4O3S/c1-10-11(2)25-17-15(10)16(18-9-19-17)21-20-7-12-5-3-4-6-13(12)24-8-14(22)23/h3-7,9H,8H2,1-2H3,(H,22,23)(H,18,19,21)/p-1/b20-7-
InChIKeyROAHIHOAEMMJSD-SCDVKCJHSA-M
XLogP1.88
TPSA99.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 3785592
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 6218691
methyl 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 6292670
2-[2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7997533
1-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135532991
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
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645
4-[(E)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135702223
4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile
CID 6218625
2-[2-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7640513

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate (CID 7612956) is 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate is Cc1sc2ncnc(N/N=C\c3ccccc3OCC(=O)[O-])c2c1C.
What is the InChIKey of 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is ROAHIHOAEMMJSD-SCDVKCJHSA-M. The full InChI is InChI=1S/C17H16N4O3S/c1-10-11(2)25-17-15(10)16(18-9-19-17)21-20-7-12-5-3-4-6-13(12)24-8-14(22)23/h3-7,9H,8H2,1-2H3,(H,22,23)(H,18,19,21)/p-1/b20-7-.
What are the key properties of 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate?
2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 355.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 7612956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).