2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C14H14N2OS2 — CID 656135

IUPAC2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C14H14N2OS2/c17-13-11-8-4-1-2-5-9(8)19-14(11)16-12(15-13)10-6-3-7-18-10/h3,6-7,12,16H,1-2,4-5H2,(H,15,17)
InChIKeyNMFGNYAOXZIRFE-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.54
Rot. Bonds1

About 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 656135) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID656135
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3
InChIInChI=1S/C14H14N2OS2/c17-13-11-8-4-1-2-5-9(8)19-14(11)16-12(15-13)10-6-3-7-18-10/h3,6-7,12,16H,1-2,4-5H2,(H,15,17)
InChIKeyNMFGNYAOXZIRFE-UHFFFAOYSA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 656135) is 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3.
What is the InChIKey of 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is NMFGNYAOXZIRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c17-13-11-8-4-1-2-5-9(8)19-14(11)16-12(15-13)10-6-3-7-18-10/h3,6-7,12,16H,1-2,4-5H2,(H,15,17).
What are the key properties of 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 290.41 g/mol, XLogP of 3.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 656135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).