2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate

C18H24N2O3S2 — CID 4161397

IUPAC2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
SMILESCCOCCOC(=O)C(CC)Sc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C18H24N2O3S2/c1-3-13(18(21)23-10-9-22-4-2)24-16-15-12-7-5-6-8-14(12)25-17(15)20-11-19-16/h11,13H,3-10H2,1-2H3
InChIKeyWNAOAKOGKVHECO-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.02
Rot. Bonds8

About 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate

2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate (PubChem CID 4161397) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate.

Molecular Properties

Compound Name2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
PubChem CID4161397
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Name2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
SMILESCCOCCOC(=O)C(CC)Sc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C18H24N2O3S2/c1-3-13(18(21)23-10-9-22-4-2)24-16-15-12-7-5-6-8-14(12)25-17(15)20-11-19-16/h11,13H,3-10H2,1-2H3
InChIKeyWNAOAKOGKVHECO-UHFFFAOYSA-N
XLogP4.02
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanoate
CID 5002441
2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanedioic acid
CID 4054438
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
(2R)-2-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]butanoate
CID 6928053
2-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]butanoate
CID 4647200
(2S)-1-(4-ethylpiperazin-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886870
methyl (2S,3R)-3-methyl-2-[[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetyl]amino]pentanoate
CID 8577658
N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 78762956
(2S)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886552
(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886167
(2R)-N-(methylcarbamoyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886380
(2R)-N-ethyl-N-phenyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 2674037

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate?
The IUPAC name of 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate (CID 4161397) is 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate.
What is the SMILES notation for 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate?
The canonical SMILES for 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate is CCOCCOC(=O)C(CC)Sc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate?
The InChIKey is WNAOAKOGKVHECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-3-13(18(21)23-10-9-22-4-2)24-16-15-12-7-5-6-8-14(12)25-17(15)20-11-19-16/h11,13H,3-10H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate?
2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate has a molecular weight of 380.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate is sourced from PubChem (CID 4161397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).