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

C18H24N2O3S — CID 2076399

IUPAChexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCCCCOC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H24N2O3S/c1-2-3-4-7-10-23-15(21)11-20-12-19-17-16(18(20)22)13-8-5-6-9-14(13)24-17/h12H,2-11H2,1H3
InChIKeyDWKMRDBQPNLOEE-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.46
Rot. Bonds7

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

hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 2076399) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namehexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
PubChem CID2076399
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Namehexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESCCCCCCOC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C18H24N2O3S/c1-2-3-4-7-10-23-15(21)11-20-12-19-17-16(18(20)22)13-8-5-6-9-14(13)24-17/h12H,2-11H2,1H3
InChIKeyDWKMRDBQPNLOEE-UHFFFAOYSA-N
XLogP3.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
butyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 18275977
(4-propylphenyl) 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 23934329
hexyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 23410962
ethyl 3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 8891569
11-(3,3-dimethyl-2-oxobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7885794
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573508
ethyl 2,5-dimethyl-4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 7875622
methyl 3-methyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanoate
CID 18201445
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875643
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (CID 2076399) is hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is CCCCCCOC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is DWKMRDBQPNLOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-2-3-4-7-10-23-15(21)11-20-12-19-17-16(18(20)22)13-8-5-6-9-14(13)24-17/h12H,2-11H2,1H3.
What are the key properties of hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 348.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 2076399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).