3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

C27H17N3OS — CID 6899416

IUPAC3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H17N3OS/c31-27-25-24(18-8-2-1-3-9-18)16-32-26(25)28-17-30(27)29-15-23-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20)23/h1-17H/b29-15+
InChIKeyVTLQNOGJAOMSJU-WKULSOCRSA-N
MW431.52 g/mol
LogP6.31
Rot. Bonds3

About 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 6899416) has the molecular formula C27H17N3OS and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID6899416
Molecular FormulaC27H17N3OS
Molecular Weight431.52 g/mol
Exact Mass431.11
IUPAC Name3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H17N3OS/c31-27-25-24(18-8-2-1-3-9-18)16-32-26(25)28-17-30(27)29-15-23-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20)23/h1-17H/b29-15+
InChIKeyVTLQNOGJAOMSJU-WKULSOCRSA-N
XLogP6.31
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 6899416) is 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VTLQNOGJAOMSJU-WKULSOCRSA-N. The full InChI is InChI=1S/C27H17N3OS/c31-27-25-24(18-8-2-1-3-9-18)16-32-26(25)28-17-30(27)29-15-23-21-12-6-4-10-19(21)14-20-11-5-7-13-22(20)23/h1-17H/b29-15+.
What are the key properties of 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.52 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-anthracen-9-ylmethylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6899416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).