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

C18H22N2O2S — CID 3114156

IUPAC7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)10-6-7-11-13(9-10)23-17-14(11)16(21)19-15(20-17)12-5-4-8-22-12/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,21)
InChIKeyWKVHBNOJINAGIT-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.35
Rot. Bonds1

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

7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3114156) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3114156
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)10-6-7-11-13(9-10)23-17-14(11)16(21)19-15(20-17)12-5-4-8-22-12/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,21)
InChIKeyWKVHBNOJINAGIT-UHFFFAOYSA-N
XLogP4.35
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3114156) is 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1.
What is the InChIKey of 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WKVHBNOJINAGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2,3)10-6-7-11-13(9-10)23-17-14(11)16(21)19-15(20-17)12-5-4-8-22-12/h4-5,8,10,15,20H,6-7,9H2,1-3H3,(H,19,21).
What are the key properties of 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 330.45 g/mol, XLogP of 4.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(furan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3114156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).