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

C18H11F2N3O2S2 — CID 6865344

IUPAC3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3cccs3)csc2ncn1/N=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H11F2N3O2S2/c19-18(20)25-12-5-3-11(4-6-12)8-22-23-10-21-16-15(17(23)24)13(9-27-16)14-2-1-7-26-14/h1-10,18H/b22-8+
InChIKeyYRKJRQGPMARELO-GZIVZEMBSA-N
MW403.44 g/mol
LogP4.67
Rot. Bonds5

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

3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (PubChem CID 6865344) has the molecular formula C18H11F2N3O2S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
PubChem CID6865344
Molecular FormulaC18H11F2N3O2S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3cccs3)csc2ncn1/N=C/c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H11F2N3O2S2/c19-18(20)25-12-5-3-11(4-6-12)8-22-23-10-21-16-15(17(23)24)13(9-27-16)14-2-1-7-26-14/h1-10,18H/b22-8+
InChIKeyYRKJRQGPMARELO-GZIVZEMBSA-N
XLogP4.67
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-(4-methoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 6874813
2-(4-ethoxyphenyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2556334
3-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-5-(2-thienyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
CID 6859684
3-[(E)-furan-2-ylmethylideneamino]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 6865336
2-[4-[(E)-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]acetic acid
CID 6907255
3-{[(5-methyl-2-furyl)methylene]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 6858477
3-{[(5-methyl-2-furyl)methylene]amino}-6-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6858455
3-[(3,4-dimethoxybenzylidene)amino]-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 6859550
3-{[(E)-2-furylmethylidene]amino}-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6893498
2-(4-Methoxyphenyl)-7,8-dimethyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one
CID 384940
2-(4-Methoxyphenyl)-7-phenyl-3H,9H-thieno[2',3':4,5]pyrimido[2,1-b][1,3,4]thiadiazin-9-one
CID 384945
3-Amino-5-(4-methoxyphenyl)thieno(2,3-D)pyrimidin-4(3H)-one
CID 727642

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one (CID 6865344) is 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3cccs3)csc2ncn1/N=C/c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YRKJRQGPMARELO-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H11F2N3O2S2/c19-18(20)25-12-5-3-11(4-6-12)8-22-23-10-21-16-15(17(23)24)13(9-27-16)14-2-1-7-26-14/h1-10,18H/b22-8+.
What are the key properties of 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 403.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6865344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).