3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one

C19H19N5O2S — CID 9147500

IUPAC3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(/N=C\c3cc(C)n(-c4cc(C)on4)c3C)cnc2s1
InChIInChI=1S/C19H19N5O2S/c1-5-15-8-16-18(27-15)20-10-23(19(16)25)21-9-14-6-11(2)24(13(14)4)17-7-12(3)26-22-17/h6-10H,5H2,1-4H3/b21-9-
InChIKeyLXUVZMHFBIVZJD-NKVSQWTQSA-N
MW381.46 g/mol
LogP3.61
Rot. Bonds4

About 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 9147500) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID9147500
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(/N=C\c3cc(C)n(-c4cc(C)on4)c3C)cnc2s1
InChIInChI=1S/C19H19N5O2S/c1-5-15-8-16-18(27-15)20-10-23(19(16)25)21-9-14-6-11(2)24(13(14)4)17-7-12(3)26-22-17/h6-10H,5H2,1-4H3/b21-9-
InChIKeyLXUVZMHFBIVZJD-NKVSQWTQSA-N
XLogP3.61
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.61
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)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 9147500) is 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(/N=C\c3cc(C)n(-c4cc(C)on4)c3C)cnc2s1.
What is the InChIKey of 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LXUVZMHFBIVZJD-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-5-15-8-16-18(27-15)20-10-23(19(16)25)21-9-14-6-11(2)24(13(14)4)17-7-12(3)26-22-17/h6-10H,5H2,1-4H3/b21-9-.
What are the key properties of 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 381.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9147500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).