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

C14H12N2O2S — CID 690937

IUPAC2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H12N2O2S/c17-13-11-8-4-1-2-6-10(8)19-14(11)16-12(15-13)9-5-3-7-18-9/h3,5,7H,1-2,4,6H2,(H,15,16,17)
InChIKeyJCOZCJBKRYCGGJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.12
Rot. Bonds1

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

2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 690937) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID690937
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccco2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C14H12N2O2S/c17-13-11-8-4-1-2-6-10(8)19-14(11)16-12(15-13)9-5-3-7-18-9/h3,5,7H,1-2,4,6H2,(H,15,16,17)
InChIKeyJCOZCJBKRYCGGJ-UHFFFAOYSA-N
XLogP3.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 690937) is 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccco2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JCOZCJBKRYCGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c17-13-11-8-4-1-2-6-10(8)19-14(11)16-12(15-13)9-5-3-7-18-9/h3,5,7H,1-2,4,6H2,(H,15,16,17).
What are the key properties of 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 272.33 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 690937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).