2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile

C22H17N5O2S — CID 9245447

IUPAC2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile
SMILESCOc1ccc(-c2csc3ncnc(N/N=C\c4ccc(OCC#N)cc4)c23)cc1
InChIInChI=1S/C22H17N5O2S/c1-28-17-8-4-16(5-9-17)19-13-30-22-20(19)21(24-14-25-22)27-26-12-15-2-6-18(7-3-15)29-11-10-23/h2-9,12-14H,11H2,1H3,(H,24,25,27)/b26-12-
InChIKeyIREWBAYIFPKHMY-ZRGSRPPYSA-N
MW415.48 g/mol
LogP4.72
Rot. Bonds7

About 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile

2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile (PubChem CID 9245447) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile
PubChem CID9245447
Molecular FormulaC22H17N5O2S
Molecular Weight415.48 g/mol
Exact Mass415.11
IUPAC Name2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile
SMILESCOc1ccc(-c2csc3ncnc(N/N=C\c4ccc(OCC#N)cc4)c23)cc1
InChIInChI=1S/C22H17N5O2S/c1-28-17-8-4-16(5-9-17)19-13-30-22-20(19)21(24-14-25-22)27-26-12-15-2-6-18(7-3-15)29-11-10-23/h2-9,12-14H,11H2,1H3,(H,24,25,27)/b26-12-
InChIKeyIREWBAYIFPKHMY-ZRGSRPPYSA-N
XLogP4.72
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.72
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

N-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 10522535
2-methoxy-4-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3640732
2-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetonitrile
CID 7674256
N-(2-methoxyethyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2116537
(2S)-1-N-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
CID 166304017
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 135651634
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
N-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009652
N-[(4-ethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 4848657
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21009753
2-[4-[(Z)-[(3,5-dichloro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 9232173
5-(4-methoxyphenyl)-N-(3-phenylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 46347943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile (CID 9245447) is 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile is COc1ccc(-c2csc3ncnc(N/N=C\c4ccc(OCC#N)cc4)c23)cc1.
What is the InChIKey of 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile?
The InChIKey is IREWBAYIFPKHMY-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-28-17-8-4-16(5-9-17)19-13-30-22-20(19)21(24-14-25-22)27-26-12-15-2-6-18(7-3-15)29-11-10-23/h2-9,12-14H,11H2,1H3,(H,24,25,27)/b26-12-.
What are the key properties of 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile?
2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile has a molecular weight of 415.48 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 9245447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).