6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one

C17H18N2O3S — CID 46695763

IUPAC6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nccn3CC)cc(=O)oc2cc1O
InChIInChI=1S/C17H18N2O3S/c1-3-11-7-13-12(8-16(21)22-15(13)9-14(11)20)10-23-17-18-5-6-19(17)4-2/h5-9,20H,3-4,10H2,1-2H3
InChIKeyYZFSCIQURIDKGX-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.57
Rot. Bonds5

About 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one

6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one (PubChem CID 46695763) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
PubChem CID46695763
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nccn3CC)cc(=O)oc2cc1O
InChIInChI=1S/C17H18N2O3S/c1-3-11-7-13-12(8-16(21)22-15(13)9-14(11)20)10-23-17-18-5-6-19(17)4-2/h5-9,20H,3-4,10H2,1-2H3
InChIKeyYZFSCIQURIDKGX-UHFFFAOYSA-N
XLogP3.57
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one?
The IUPAC name of 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one (CID 46695763) is 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one?
The canonical SMILES for 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one is CCc1cc2c(CSc3nccn3CC)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one?
The InChIKey is YZFSCIQURIDKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-11-7-13-12(8-16(21)22-15(13)9-14(11)20)10-23-17-18-5-6-19(17)4-2/h5-9,20H,3-4,10H2,1-2H3.
What are the key properties of 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one?
6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one has a molecular weight of 330.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 46695763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).