4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one

C15H14N2O4S — CID 46933173

IUPAC4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3n[nH]c(=S)o3)ccc12
InChIInChI=1S/C15H14N2O4S/c1-2-3-9-6-14(18)20-12-7-10(4-5-11(9)12)19-8-13-16-17-15(22)21-13/h4-7H,2-3,8H2,1H3,(H,17,22)
InChIKeyWTEOPJIGCBEGJZ-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.37
Rot. Bonds5

About 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one

4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one (PubChem CID 46933173) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one
PubChem CID46933173
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3n[nH]c(=S)o3)ccc12
InChIInChI=1S/C15H14N2O4S/c1-2-3-9-6-14(18)20-12-7-10(4-5-11(9)12)19-8-13-16-17-15(22)21-13/h4-7H,2-3,8H2,1H3,(H,17,22)
InChIKeyWTEOPJIGCBEGJZ-UHFFFAOYSA-N
XLogP3.37
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-4-propylchromen-2-one
CID 9353949
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
7-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-propylchromen-2-one
CID 7917685
7-(naphthalen-1-ylmethoxy)-4-propylchromen-2-one
CID 7917681
4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
CID 1325534
7-[(2-methylnaphthalen-1-yl)methoxy]-4-propylchromen-2-one
CID 23763929
7-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]-4-propylchromen-2-one
CID 112787885
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
7-[(2-chloro-4-fluorophenyl)methoxy]-4-propylchromen-2-one
CID 886164
6-methyl-2-[(2-oxo-4-propylchromen-7-yl)oxymethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51293952
7-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methoxy]-4-propylchromen-2-one
CID 46583293
7-(3-but-1-en-2-yloxypropoxy)-4-propylchromen-2-one
CID 88940715

Frequently Asked Questions

What is the IUPAC name of 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The IUPAC name of 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one (CID 46933173) is 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one.
What is the SMILES notation for 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The canonical SMILES for 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one is CCCc1cc(=O)oc2cc(OCc3n[nH]c(=S)o3)ccc12.
What is the InChIKey of 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one?
The InChIKey is WTEOPJIGCBEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-2-3-9-6-14(18)20-12-7-10(4-5-11(9)12)19-8-13-16-17-15(22)21-13/h4-7H,2-3,8H2,1H3,(H,17,22).
What are the key properties of 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one?
4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one has a molecular weight of 318.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-7-[(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)methoxy]chromen-2-one is sourced from PubChem (CID 46933173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).