4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile

C22H15ClFN5OS — CID 11712112

IUPAC4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(N/N=C/c3ccc(F)c(Cl)c3)ncnc2c1C#N
InChIInChI=1S/C22H15ClFN5OS/c1-2-30-18-6-4-3-5-14(18)20-15(10-25)19-21(31-20)22(27-12-26-19)29-28-11-13-7-8-17(24)16(23)9-13/h3-9,11-12H,2H2,1H3,(H,26,27,29)/b28-11+
InChIKeyKQHBHAQBNUMAPH-IPBVOBEMSA-N
MW451.91 g/mol
LogP5.87
Rot. Bonds6

About 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile

4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 11712112) has the molecular formula C22H15ClFN5OS and a molecular weight of 451.91 g/mol. Its IUPAC name is 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
PubChem CID11712112
Molecular FormulaC22H15ClFN5OS
Molecular Weight451.91 g/mol
Exact Mass451.07
IUPAC Name4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile
SMILESCCOc1ccccc1-c1sc2c(N/N=C/c3ccc(F)c(Cl)c3)ncnc2c1C#N
InChIInChI=1S/C22H15ClFN5OS/c1-2-30-18-6-4-3-5-14(18)20-15(10-25)19-21(31-20)22(27-12-26-19)29-28-11-13-7-8-17(24)16(23)9-13/h3-9,11-12H,2H2,1H3,(H,26,27,29)/b28-11+
InChIKeyKQHBHAQBNUMAPH-IPBVOBEMSA-N
XLogP5.87
TPSA83.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile (CID 11712112) is 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile is CCOc1ccccc1-c1sc2c(N/N=C/c3ccc(F)c(Cl)c3)ncnc2c1C#N.
What is the InChIKey of 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is KQHBHAQBNUMAPH-IPBVOBEMSA-N. The full InChI is InChI=1S/C22H15ClFN5OS/c1-2-30-18-6-4-3-5-14(18)20-15(10-25)19-21(31-20)22(27-12-26-19)29-28-11-13-7-8-17(24)16(23)9-13/h3-9,11-12H,2H2,1H3,(H,26,27,29)/b28-11+.
What are the key properties of 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile?
4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 451.91 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]hydrazinyl]-6-(2-ethoxyphenyl)thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 11712112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).