(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C21H17N3O3S2 — CID 46626463

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCCc1nn2c(=O)cc(COC(=O)/C=C/c3ccc(-c4ccccc4)s3)nc2s1
InChIInChI=1S/C21H17N3O3S2/c1-2-18-23-24-19(25)12-15(22-21(24)29-18)13-27-20(26)11-9-16-8-10-17(28-16)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3/b11-9+
InChIKeyHDTFKTCIUINVET-PKNBQFBNSA-N
MW423.52 g/mol
LogP4.20
Rot. Bonds6

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 46626463) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID46626463
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCCc1nn2c(=O)cc(COC(=O)/C=C/c3ccc(-c4ccccc4)s3)nc2s1
InChIInChI=1S/C21H17N3O3S2/c1-2-18-23-24-19(25)12-15(22-21(24)29-18)13-27-20(26)11-9-16-8-10-17(28-16)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3/b11-9+
InChIKeyHDTFKTCIUINVET-PKNBQFBNSA-N
XLogP4.20
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 46626463) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is CCc1nn2c(=O)cc(COC(=O)/C=C/c3ccc(-c4ccccc4)s3)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is HDTFKTCIUINVET-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-2-18-23-24-19(25)12-15(22-21(24)29-18)13-27-20(26)11-9-16-8-10-17(28-16)14-6-4-3-5-7-14/h3-12H,2,13H2,1H3/b11-9+.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 423.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 46626463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).