ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate

C16H20N4O3S — CID 21178212

IUPACethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N/Nc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C16H20N4O3S/c1-3-23-12(21)8-9(2)19-20-16-17-14(22)13-10-6-4-5-7-11(10)24-15(13)18-16/h3-8H2,1-2H3,(H2,17,18,20,22)/b19-9+
InChIKeyXHUDTQXBMCPYKM-DJKKODMXSA-N
MW348.43 g/mol
LogP2.60
Rot. Bonds5

About ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate

ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate (PubChem CID 21178212) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate
PubChem CID21178212
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nameethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate
SMILESCCOC(=O)C/C(C)=N/Nc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C16H20N4O3S/c1-3-23-12(21)8-9(2)19-20-16-17-14(22)13-10-6-4-5-7-11(10)24-15(13)18-16/h3-8H2,1-2H3,(H2,17,18,20,22)/b19-9+
InChIKeyXHUDTQXBMCPYKM-DJKKODMXSA-N
XLogP2.60
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

(2E)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]propanoic acid
CID 43842663
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6371913
ethyl (3S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-3-carboxylate
CID 8014448
N-acetyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]acetamide
CID 16640306
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 7173277
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 2409356
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909
(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
CID 7534751
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956
ethyl 2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 28694894
N-butyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3970902
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate?
The IUPAC name of ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate (CID 21178212) is ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate.
What is the SMILES notation for ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate?
The canonical SMILES for ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate is CCOC(=O)C/C(C)=N/Nc1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate?
The InChIKey is XHUDTQXBMCPYKM-DJKKODMXSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-23-12(21)8-9(2)19-20-16-17-14(22)13-10-6-4-5-7-11(10)24-15(13)18-16/h3-8H2,1-2H3,(H2,17,18,20,22)/b19-9+.
What are the key properties of ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate?
ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate has a molecular weight of 348.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)hydrazinylidene]butanoate is sourced from PubChem (CID 21178212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).