2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C13H12N2OS — CID 107384720

IUPAC2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(-c3ccsc3)ncc21
InChIInChI=1S/C13H12N2OS/c16-12-4-2-1-3-11-10(12)7-14-13(15-11)9-5-6-17-8-9/h5-8H,1-4H2
InChIKeyRLWIPVDMRBNKCT-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.11
Rot. Bonds1

About 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384720) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384720
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(-c3ccsc3)ncc21
InChIInChI=1S/C13H12N2OS/c16-12-4-2-1-3-11-10(12)7-14-13(15-11)9-5-6-17-8-9/h5-8H,1-4H2
InChIKeyRLWIPVDMRBNKCT-UHFFFAOYSA-N
XLogP3.11
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384720) is 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is O=C1CCCCc2nc(-c3ccsc3)ncc21.
What is the InChIKey of 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is RLWIPVDMRBNKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c16-12-4-2-1-3-11-10(12)7-14-13(15-11)9-5-6-17-8-9/h5-8H,1-4H2.
What are the key properties of 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 244.32 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).