N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine

C28H19ClN6S — CID 177371855

IUPACN-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ncnc3c(-c4ccccc4)csc23)cc1
InChIInChI=1S/C28H19ClN6S/c29-22-13-11-20(12-14-22)25-21(16-35(34-25)23-9-5-2-6-10-23)15-32-33-28-27-26(30-18-31-28)24(17-36-27)19-7-3-1-4-8-19/h1-18H,(H,30,31,33)/b32-15+
InChIKeyPAKLWESQASBBRJ-VWJSQJICSA-N
MW507.02 g/mol
LogP7.31
Rot. Bonds6

About N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine

N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine (PubChem CID 177371855) has the molecular formula C28H19ClN6S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine
PubChem CID177371855
Molecular FormulaC28H19ClN6S
Molecular Weight507.02 g/mol
Exact Mass506.11
IUPAC NameN-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ncnc3c(-c4ccccc4)csc23)cc1
InChIInChI=1S/C28H19ClN6S/c29-22-13-11-20(12-14-22)25-21(16-35(34-25)23-9-5-2-6-10-23)15-32-33-28-27-26(30-18-31-28)24(17-36-27)19-7-3-1-4-8-19/h1-18H,(H,30,31,33)/b32-15+
InChIKeyPAKLWESQASBBRJ-VWJSQJICSA-N
XLogP7.31
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 57.31
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 N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine (CID 177371855) is N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine is Clc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ncnc3c(-c4ccccc4)csc23)cc1.
What is the InChIKey of N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine?
The InChIKey is PAKLWESQASBBRJ-VWJSQJICSA-N. The full InChI is InChI=1S/C28H19ClN6S/c29-22-13-11-20(12-14-22)25-21(16-35(34-25)23-9-5-2-6-10-23)15-32-33-28-27-26(30-18-31-28)24(17-36-27)19-7-3-1-4-8-19/h1-18H,(H,30,31,33)/b32-15+.
What are the key properties of N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine?
N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine has a molecular weight of 507.02 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-7-phenylthieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 177371855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).