3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C15H12BrN3O2S — CID 5342009

IUPAC3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3
InChIInChI=1S/C15H12BrN3O2S/c16-12-6-5-9(21-12)7-18-19-8-17-14-13(15(19)20)10-3-1-2-4-11(10)22-14/h5-8H,1-4H2/b18-7+
InChIKeyZVFUTTWUTZPNCL-CNHKJKLMSA-N
MW378.25 g/mol
LogP3.57
Rot. Bonds2

About 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 5342009) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID5342009
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC Name3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3
InChIInChI=1S/C15H12BrN3O2S/c16-12-6-5-9(21-12)7-18-19-8-17-14-13(15(19)20)10-3-1-2-4-11(10)22-14/h5-8H,1-4H2/b18-7+
InChIKeyZVFUTTWUTZPNCL-CNHKJKLMSA-N
XLogP3.57
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 5342009) is 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3.
What is the InChIKey of 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZVFUTTWUTZPNCL-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c16-12-6-5-9(21-12)7-18-19-8-17-14-13(15(19)20)10-3-1-2-4-11(10)22-14/h5-8H,1-4H2/b18-7+.
What are the key properties of 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 378.25 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-bromofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5342009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).