3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one

C18H17F2N3O4S — CID 9174783

IUPAC3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(/N=C\c3cc(OC)c(OC(F)F)c(OC)c3)cnc2s1
InChIInChI=1S/C18H17F2N3O4S/c1-4-11-7-12-16(28-11)21-9-23(17(12)24)22-8-10-5-13(25-2)15(27-18(19)20)14(6-10)26-3/h5-9,18H,4H2,1-3H3/b22-8-
InChIKeyXVRBJTQEKBEPOJ-UYOCIXKTSA-N
MW409.41 g/mol
LogP3.52
Rot. Bonds7

About 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 9174783) has the molecular formula C18H17F2N3O4S and a molecular weight of 409.41 g/mol. Its IUPAC name is 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID9174783
Molecular FormulaC18H17F2N3O4S
Molecular Weight409.41 g/mol
Exact Mass409.09
IUPAC Name3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(/N=C\c3cc(OC)c(OC(F)F)c(OC)c3)cnc2s1
InChIInChI=1S/C18H17F2N3O4S/c1-4-11-7-12-16(28-11)21-9-23(17(12)24)22-8-10-5-13(25-2)15(27-18(19)20)14(6-10)26-3/h5-9,18H,4H2,1-3H3/b22-8-
InChIKeyXVRBJTQEKBEPOJ-UYOCIXKTSA-N
XLogP3.52
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 9174783) is 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(/N=C\c3cc(OC)c(OC(F)F)c(OC)c3)cnc2s1.
What is the InChIKey of 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XVRBJTQEKBEPOJ-UYOCIXKTSA-N. The full InChI is InChI=1S/C18H17F2N3O4S/c1-4-11-7-12-16(28-11)21-9-23(17(12)24)22-8-10-5-13(25-2)15(27-18(19)20)14(6-10)26-3/h5-9,18H,4H2,1-3H3/b22-8-.
What are the key properties of 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 409.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9174783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).