3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

C18H13N3O3S2 — CID 135557920

IUPAC3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)ccc1O
InChIInChI=1S/C18H13N3O3S2/c1-24-14-7-11(4-5-13(14)22)8-20-21-10-19-17-16(18(21)23)12(9-26-17)15-3-2-6-25-15/h2-10,22H,1H3/b20-8+
InChIKeyIFDFCXCIYCRDOL-DNTJNYDQSA-N
MW383.45 g/mol
LogP3.78
Rot. Bonds4

About 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135557920) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID135557920
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC Name3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)ccc1O
InChIInChI=1S/C18H13N3O3S2/c1-24-14-7-11(4-5-13(14)22)8-20-21-10-19-17-16(18(21)23)12(9-26-17)15-3-2-6-25-15/h2-10,22H,1H3/b20-8+
InChIKeyIFDFCXCIYCRDOL-DNTJNYDQSA-N
XLogP3.78
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one 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

5-(thiophen-2-yl)-3-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}thieno[2,3-d]pyrimidin-4(3H)-one
CID 6859684
2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid
CID 6907255
3-[(3-ethoxy-4-hydroxybenzylidene)amino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 135425459
ethyl 3-{[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]amino}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 135470860
3-[(3,4-dimethoxybenzylidene)amino]-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 6859550
3-{[4-(difluoromethoxy)benzylidene]amino}-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 6865344
3-[(3,4-dimethoxybenzylidene)amino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6872329
tert-butyl [2-methoxy-4-[(E)-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]phenyl] carbonate
CID 9657972
3-(1,3-Benzodioxol-5-ylmethylideneamino)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 2816788
3-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 5715004
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 135781398
3-[[4-(Difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 1190248

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 135557920) is 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is COc1cc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)ccc1O.
What is the InChIKey of 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IFDFCXCIYCRDOL-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c1-24-14-7-11(4-5-13(14)22)8-20-21-10-19-17-16(18(21)23)12(9-26-17)15-3-2-6-25-15/h2-10,22H,1H3/b20-8+.
What are the key properties of 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 383.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135557920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).