3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

C20H23N3O3S — CID 23352028

IUPAC3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCOc1ccc(C=Nn2c(C)nc3sccc3c2=O)cc1OCC
InChIInChI=1S/C20H23N3O3S/c1-4-6-10-26-17-8-7-15(12-18(17)25-5-2)13-21-23-14(3)22-19-16(20(23)24)9-11-27-19/h7-9,11-13H,4-6,10H2,1-3H3
InChIKeyGMCBADRDKLBUKE-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.23
Rot. Bonds8

About 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 23352028) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID23352028
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCCCOc1ccc(C=Nn2c(C)nc3sccc3c2=O)cc1OCC
InChIInChI=1S/C20H23N3O3S/c1-4-6-10-26-17-8-7-15(12-18(17)25-5-2)13-21-23-14(3)22-19-16(20(23)24)9-11-27-19/h7-9,11-13H,4-6,10H2,1-3H3
InChIKeyGMCBADRDKLBUKE-UHFFFAOYSA-N
XLogP4.23
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729419
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729427
3-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 23350628
2-[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 2694037
6-bromo-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126299550
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112538462
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520304
4-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520412
3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729442
6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126294824
2-methyl-3-[(Z)-(4-pentoxyphenyl)methylideneamino]quinazolin-4-one
CID 9239429
[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126137147

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (CID 23352028) is 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is CCCCOc1ccc(C=Nn2c(C)nc3sccc3c2=O)cc1OCC.
What is the InChIKey of 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is GMCBADRDKLBUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-6-10-26-17-8-7-15(12-18(17)25-5-2)13-21-23-14(3)22-19-16(20(23)24)9-11-27-19/h7-9,11-13H,4-6,10H2,1-3H3.
What are the key properties of 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 385.49 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23352028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).