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

C24H26N2OS — CID 3801649

IUPAC7-tert-butyl-2-naphthalen-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(c2ccc4ccccc4c2)N3)C1
InChIInChI=1S/C24H26N2OS/c1-24(2,3)17-10-11-18-19(13-17)28-23-20(18)22(27)25-21(26-23)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17,21,26H,10-11,13H2,1-3H3,(H,25,27)
InChIKeyKWAQDHZYCWTACC-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.91
Rot. Bonds1

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

7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3801649) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is 7-tert-butyl-2-naphthalen-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-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID3801649
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name7-tert-butyl-2-naphthalen-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(c2ccc4ccccc4c2)N3)C1
InChIInChI=1S/C24H26N2OS/c1-24(2,3)17-10-11-18-19(13-17)28-23-20(18)22(27)25-21(26-23)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17,21,26H,10-11,13H2,1-3H3,(H,25,27)
InChIKeyKWAQDHZYCWTACC-UHFFFAOYSA-N
XLogP5.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-naphthalen-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-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3801649) is 7-tert-butyl-2-naphthalen-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-naphthalen-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-naphthalen-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(c2ccc4ccccc4c2)N3)C1.
What is the InChIKey of 7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KWAQDHZYCWTACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-24(2,3)17-10-11-18-19(13-17)28-23-20(18)22(27)25-21(26-23)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17,21,26H,10-11,13H2,1-3H3,(H,25,27).
What are the key properties of 7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 390.55 g/mol, XLogP of 5.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-naphthalen-2-yl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3801649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).