2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one

C20H29N3OS — CID 50896378

IUPAC2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one
SMILESCCN(CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC1(CCCCC1)C3
InChIInChI=1S/C20H29N3OS/c1-3-23(4-2)13-16-21-18(24)17-14-8-11-20(9-6-5-7-10-20)12-15(14)25-19(17)22-16/h3-13H2,1-2H3,(H,21,22,24)
InChIKeyZHKJMYJFBXEKGE-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.27
Rot. Bonds4

About 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one

2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one (PubChem CID 50896378) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one
PubChem CID50896378
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one
SMILESCCN(CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC1(CCCCC1)C3
InChIInChI=1S/C20H29N3OS/c1-3-23(4-2)13-16-21-18(24)17-14-8-11-20(9-6-5-7-10-20)12-15(14)25-19(17)22-16/h3-13H2,1-2H3,(H,21,22,24)
InChIKeyZHKJMYJFBXEKGE-UHFFFAOYSA-N
XLogP4.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 86976688
2-(diethylaminomethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2452307
2-[[ethyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016312
(7S)-2-[[ethyl-[(2R)-2-hydroxypropyl]amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93196247
2-[[ethyl-[(2S)-2-hydroxy-3-phenylpropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93184287
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
N-cyclohexyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 650201

Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one?
The IUPAC name of 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one (CID 50896378) is 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one is CCN(CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC1(CCCCC1)C3.
What is the InChIKey of 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one?
The InChIKey is ZHKJMYJFBXEKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-3-23(4-2)13-16-21-18(24)17-14-8-11-20(9-6-5-7-10-20)12-15(14)25-19(17)22-16/h3-13H2,1-2H3,(H,21,22,24).
What are the key properties of 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one?
2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one has a molecular weight of 359.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)spiro[3,5,6,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7,1'-cyclohexane]-4-one is sourced from PubChem (CID 50896378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).