2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol

C20H22N4O2S — CID 3786070

IUPAC2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESCCOc1cc(C=NNc2nc(C)nc3sc4c(c23)CCCC4)ccc1O
InChIInChI=1S/C20H22N4O2S/c1-3-26-16-10-13(8-9-15(16)25)11-21-24-19-18-14-6-4-5-7-17(14)27-20(18)23-12(2)22-19/h8-11,25H,3-7H2,1-2H3,(H,22,23,24)
InChIKeySKOGNIXALPTJEF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.43
Rot. Bonds5

About 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol

2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol (PubChem CID 3786070) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
PubChem CID3786070
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESCCOc1cc(C=NNc2nc(C)nc3sc4c(c23)CCCC4)ccc1O
InChIInChI=1S/C20H22N4O2S/c1-3-26-16-10-13(8-9-15(16)25)11-21-24-19-18-14-6-4-5-7-17(14)27-20(18)23-12(2)22-19/h8-11,25H,3-7H2,1-2H3,(H,22,23,24)
InChIKeySKOGNIXALPTJEF-UHFFFAOYSA-N
XLogP4.43
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
4-[(E)-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135646960
4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile
CID 42992158
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
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5190834
4-[(E)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 139030148
5-ethoxy-2-[(E)-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]phenol
CID 135459550
4-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135620435
ethyl 2-[[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135604113
2-ethyl-N-(furan-3-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 5183920
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol (CID 3786070) is 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol is CCOc1cc(C=NNc2nc(C)nc3sc4c(c23)CCCC4)ccc1O.
What is the InChIKey of 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The InChIKey is SKOGNIXALPTJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-26-16-10-13(8-9-15(16)25)11-21-24-19-18-14-6-4-5-7-17(14)27-20(18)23-12(2)22-19/h8-11,25H,3-7H2,1-2H3,(H,22,23,24).
What are the key properties of 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol has a molecular weight of 382.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3786070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).