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

C15H13N3O2S — CID 5339681

IUPAC3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3
InChIInChI=1S/C15H13N3O2S/c19-15-13-11-5-1-2-6-12(11)21-14(13)16-9-18(15)17-8-10-4-3-7-20-10/h3-4,7-9H,1-2,5-6H2/b17-8+
InChIKeyYIVYLASFBGVWOV-CAOOACKPSA-N
MW299.36 g/mol
LogP2.81
Rot. Bonds2

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

3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 5339681) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID5339681
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3
InChIInChI=1S/C15H13N3O2S/c19-15-13-11-5-1-2-6-12(11)21-14(13)16-9-18(15)17-8-10-4-3-7-20-10/h3-4,7-9H,1-2,5-6H2/b17-8+
InChIKeyYIVYLASFBGVWOV-CAOOACKPSA-N
XLogP2.81
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(2-furyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 711166
Smr000103796
CID 5342009
2-(2-furanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 690937
3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6858705
3-[(E)-furan-2-ylmethylideneamino]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 6865336
5,6-dimethyl-3-[(E)-(5-methylfuran-2-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6902781
3-[(2-furylmethylene)amino]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6863327
3-{[(5-methyl-2-furyl)methylene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 6858477
3-[5-[(E)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]furan-2-yl]benzoic acid
CID 6859863
3-{[(5-methyl-2-furyl)methylene]amino}-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6858455
3-{[(E)-2-furylmethylidene]amino}-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6893498
3-{[(E)-2-Furylmethylidene]amino}-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-D]pyrimidin-4(3H)-one
CID 6893501

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 5339681) is 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3.
What is the InChIKey of 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is YIVYLASFBGVWOV-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13N3O2S/c19-15-13-11-5-1-2-6-12(11)21-14(13)16-9-18(15)17-8-10-4-3-7-20-10/h3-4,7-9H,1-2,5-6H2/b17-8+.
What are the key properties of 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 299.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-furan-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5339681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).