2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one

C13H9BrN4OS — CID 53308950

IUPAC2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(N/N=C/c2cccc(Br)c2)nc2sccc12
InChIInChI=1S/C13H9BrN4OS/c14-9-3-1-2-8(6-9)7-15-18-13-16-11(19)10-4-5-20-12(10)17-13/h1-7H,(H2,16,17,18,19)/b15-7+
InChIKeyYWZOEJPSCNXJJK-VIZOYTHASA-N
MW349.21 g/mol
LogP3.19
Rot. Bonds3

About 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 53308950) has the molecular formula C13H9BrN4OS and a molecular weight of 349.21 g/mol. Its IUPAC name is 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID53308950
Molecular FormulaC13H9BrN4OS
Molecular Weight349.21 g/mol
Exact Mass347.97
IUPAC Name2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(N/N=C/c2cccc(Br)c2)nc2sccc12
InChIInChI=1S/C13H9BrN4OS/c14-9-3-1-2-8(6-9)7-15-18-13-16-11(19)10-4-5-20-12(10)17-13/h1-7H,(H2,16,17,18,19)/b15-7+
InChIKeyYWZOEJPSCNXJJK-VIZOYTHASA-N
XLogP3.19
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 53308950) is 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(N/N=C/c2cccc(Br)c2)nc2sccc12.
What is the InChIKey of 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YWZOEJPSCNXJJK-VIZOYTHASA-N. The full InChI is InChI=1S/C13H9BrN4OS/c14-9-3-1-2-8(6-9)7-15-18-13-16-11(19)10-4-5-20-12(10)17-13/h1-7H,(H2,16,17,18,19)/b15-7+.
What are the key properties of 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 349.21 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 53308950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).