N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine

C19H16N4S — CID 9409564

IUPACN-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESC1=C[C@@H]2C/C(=N\Nc3ncnc4sc(-c5ccccc5)cc34)[C@@H]2C1
InChIInChI=1S/C19H16N4S/c1-2-5-12(6-3-1)17-10-15-18(20-11-21-19(15)24-17)23-22-16-9-13-7-4-8-14(13)16/h1-7,10-11,13-14H,8-9H2,(H,20,21,23)/b22-16+/t13-,14-/m1/s1
InChIKeyJMVPRQFSYUCEHZ-YQBFYPLFSA-N
MW332.43 g/mol
LogP4.72
Rot. Bonds3

About N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine

N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 9409564) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID9409564
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC NameN-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESC1=C[C@@H]2C/C(=N\Nc3ncnc4sc(-c5ccccc5)cc34)[C@@H]2C1
InChIInChI=1S/C19H16N4S/c1-2-5-12(6-3-1)17-10-15-18(20-11-21-19(15)24-17)23-22-16-9-13-7-4-8-14(13)16/h1-7,10-11,13-14H,8-9H2,(H,20,21,23)/b22-16+/t13-,14-/m1/s1
InChIKeyJMVPRQFSYUCEHZ-YQBFYPLFSA-N
XLogP4.72
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine (CID 9409564) is N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine is C1=C[C@@H]2C/C(=N\Nc3ncnc4sc(-c5ccccc5)cc34)[C@@H]2C1.
What is the InChIKey of N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JMVPRQFSYUCEHZ-YQBFYPLFSA-N. The full InChI is InChI=1S/C19H16N4S/c1-2-5-12(6-3-1)17-10-15-18(20-11-21-19(15)24-17)23-22-16-9-13-7-4-8-14(13)16/h1-7,10-11,13-14H,8-9H2,(H,20,21,23)/b22-16+/t13-,14-/m1/s1.
What are the key properties of N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine?
N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 332.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-6-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9409564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).