methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate

C19H18N4O2S — CID 3856017

IUPACmethyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H18N4O2S/c1-25-19(24)13-8-6-12(7-9-13)10-22-23-17-16-14-4-2-3-5-15(14)26-18(16)21-11-20-17/h6-11H,2-5H2,1H3,(H,20,21,23)
InChIKeyOERKMHKTHMNFNV-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.80
Rot. Bonds4

About methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate

methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate (PubChem CID 3856017) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
PubChem CID3856017
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Namemethyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H18N4O2S/c1-25-19(24)13-8-6-12(7-9-13)10-22-23-17-16-14-4-2-3-5-15(14)26-18(16)21-11-20-17/h6-11H,2-5H2,1H3,(H,20,21,23)
InChIKeyOERKMHKTHMNFNV-UHFFFAOYSA-N
XLogP3.80
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate 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

N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
methyl 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 6292670
2-[4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenoxy]acetate
CID 9409283
methyl 3-[(E)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]furan-2-carboxylate
CID 91647427
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol
CID 171145105
2-bromo-6-methoxy-4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 3135530
N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466
N-(thiophen-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2815110
methyl 4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 46227453
methyl 4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 75178783

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate (CID 3856017) is methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate is COC(=O)c1ccc(C=NNc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate?
The InChIKey is OERKMHKTHMNFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-25-19(24)13-8-6-12(7-9-13)10-22-23-17-16-14-4-2-3-5-15(14)26-18(16)21-11-20-17/h6-11H,2-5H2,1H3,(H,20,21,23).
What are the key properties of methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate?
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate has a molecular weight of 366.45 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 3856017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).