pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate

C21H30N2O3S — CID 44636655

IUPACpentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCCCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C21H30N2O3S/c1-5-6-7-10-26-17(24)12-23-13-22-19-18(20(23)25)15-9-8-14(21(2,3)4)11-16(15)27-19/h13-14H,5-12H2,1-4H3
InChIKeyJHKKKWVUAIGMFR-UHFFFAOYSA-N
MW390.55 g/mol
LogP4.34
Rot. Bonds6

About pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate

pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 44636655) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
PubChem CID44636655
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Namepentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCCCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
InChIInChI=1S/C21H30N2O3S/c1-5-6-7-10-26-17(24)12-23-13-22-19-18(20(23)25)15-9-8-14(21(2,3)4)11-16(15)27-19/h13-14H,5-12H2,1-4H3
InChIKeyJHKKKWVUAIGMFR-UHFFFAOYSA-N
XLogP4.34
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 2076399
propyl 4-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638049
(7S)-7-tert-butyl-3-[2-(4-chlorophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708410
ethyl 4-[[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 7710199
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 4111003
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(4-fluorophenyl)acetamide
CID 44636341
[(2R)-butan-2-yl] 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 731231
methyl 3-[[2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 44640361
(4-methylcyclohexyl) 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404918
methyl 3-[(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 44638645
2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2,5-dichlorophenyl)acetamide
CID 5113416
cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404943

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (CID 44636655) is pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is CCCCCOC(=O)Cn1cnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3.
What is the InChIKey of pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is JHKKKWVUAIGMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-5-6-7-10-26-17(24)12-23-13-22-19-18(20(23)25)15-9-8-14(21(2,3)4)11-16(15)27-19/h13-14H,5-12H2,1-4H3.
What are the key properties of pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 390.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 44636655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).