2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C18H14N4O2S2 — CID 51140921

IUPAC2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sccc2c1=O
InChIInChI=1S/C18H14N4O2S2/c1-2-9-22-17(23)13-8-10-25-16(13)19-18(22)26-11-14-20-21-15(24-14)12-6-4-3-5-7-12/h2-8,10H,1,9,11H2
InChIKeyLKFSADPRHFSMTJ-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.99
Rot. Bonds6

About 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 51140921) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID51140921
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sccc2c1=O
InChIInChI=1S/C18H14N4O2S2/c1-2-9-22-17(23)13-8-10-25-16(13)19-18(22)26-11-14-20-21-15(24-14)12-6-4-3-5-7-12/h2-8,10H,1,9,11H2
InChIKeyLKFSADPRHFSMTJ-UHFFFAOYSA-N
XLogP3.99
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 9407358
2-(2-phenylethylsulfanyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784888
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 25484945
3-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanenitrile
CID 17400646
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55384280
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 17399309
2-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 130188489
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-[2-(2-fluorophenoxy)ethylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 112784883
N,N-diethyl-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 78764090
N-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
propan-2-yl 2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 102603041

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 51140921) is 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nnc(-c3ccccc3)o2)nc2sccc2c1=O.
What is the InChIKey of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LKFSADPRHFSMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-2-9-22-17(23)13-8-10-25-16(13)19-18(22)26-11-14-20-21-15(24-14)12-6-4-3-5-7-12/h2-8,10H,1,9,11H2.
What are the key properties of 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 382.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51140921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).