2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one

C20H20FN3O2S — CID 170424627

IUPAC2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESC/C=C(\N=C\C)c1nc2c(-c3ccc(C(C)(C)O)cc3F)csc2c(=O)[nH]1
InChIInChI=1S/C20H20FN3O2S/c1-5-15(22-6-2)18-23-16-13(10-27-17(16)19(25)24-18)12-8-7-11(9-14(12)21)20(3,4)26/h5-10,26H,1-4H3,(H,23,24,25)/b15-5-,22-6+
InChIKeyVUHIGBPGAGAMFU-HSXPYZLKSA-N
MW385.46 g/mol
LogP4.47
Rot. Bonds4

About 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 170424627) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID170424627
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESC/C=C(\N=C\C)c1nc2c(-c3ccc(C(C)(C)O)cc3F)csc2c(=O)[nH]1
InChIInChI=1S/C20H20FN3O2S/c1-5-15(22-6-2)18-23-16-13(10-27-17(16)19(25)24-18)12-8-7-11(9-14(12)21)20(3,4)26/h5-10,26H,1-4H3,(H,23,24,25)/b15-5-,22-6+
InChIKeyVUHIGBPGAGAMFU-HSXPYZLKSA-N
XLogP4.47
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 170424627) is 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one is C/C=C(\N=C\C)c1nc2c(-c3ccc(C(C)(C)O)cc3F)csc2c(=O)[nH]1.
What is the InChIKey of 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VUHIGBPGAGAMFU-HSXPYZLKSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-5-15(22-6-2)18-23-16-13(10-27-17(16)19(25)24-18)12-8-7-11(9-14(12)21)20(3,4)26/h5-10,26H,1-4H3,(H,23,24,25)/b15-5-,22-6+.
What are the key properties of 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 385.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(ethylideneamino)prop-1-enyl]-7-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 170424627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).