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

C15H12N4O4S — CID 6858705

IUPAC3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C/c1ccc([N+](=O)[O-])o1)CCCC3
InChIInChI=1S/C15H12N4O4S/c20-15-13-10-3-1-2-4-11(10)24-14(13)16-8-18(15)17-7-9-5-6-12(23-9)19(21)22/h5-8H,1-4H2/b17-7+
InChIKeyMFZMDTGFONQCPX-REZTVBANSA-N
MW344.35 g/mol
LogP2.72
Rot. Bonds3

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

3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6858705) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6858705
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C/c1ccc([N+](=O)[O-])o1)CCCC3
InChIInChI=1S/C15H12N4O4S/c20-15-13-10-3-1-2-4-11(10)24-14(13)16-8-18(15)17-7-9-5-6-12(23-9)19(21)22/h5-8H,1-4H2/b17-7+
InChIKeyMFZMDTGFONQCPX-REZTVBANSA-N
XLogP2.72
TPSA103.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one 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 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6858705) is 3-[(E)-(5-nitrofuran-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-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1/N=C/c1ccc([N+](=O)[O-])o1)CCCC3.
What is the InChIKey of 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is MFZMDTGFONQCPX-REZTVBANSA-N. The full InChI is InChI=1S/C15H12N4O4S/c20-15-13-10-3-1-2-4-11(10)24-14(13)16-8-18(15)17-7-9-5-6-12(23-9)19(21)22/h5-8H,1-4H2/b17-7+.
What are the key properties of 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 344.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6858705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).