4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one

C19H16N2O3S — CID 16595177

IUPAC4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nc4ccccc4[nH]3)cc(=O)oc2cc1O
InChIInChI=1S/C19H16N2O3S/c1-2-11-7-13-12(8-18(23)24-17(13)9-16(11)22)10-25-19-20-14-5-3-4-6-15(14)21-19/h3-9,22H,2,10H2,1H3,(H,20,21)
InChIKeyYEBUVIGVMZUPMT-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.23
Rot. Bonds4

About 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one

4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one (PubChem CID 16595177) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one
PubChem CID16595177
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CSc3nc4ccccc4[nH]3)cc(=O)oc2cc1O
InChIInChI=1S/C19H16N2O3S/c1-2-11-7-13-12(8-18(23)24-17(13)9-16(11)22)10-25-19-20-14-5-3-4-6-15(14)21-19/h3-9,22H,2,10H2,1H3,(H,20,21)
InChIKeyYEBUVIGVMZUPMT-UHFFFAOYSA-N
XLogP4.23
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one (CID 16595177) is 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CSc3nc4ccccc4[nH]3)cc(=O)oc2cc1O.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is YEBUVIGVMZUPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-2-11-7-13-12(8-18(23)24-17(13)9-16(11)22)10-25-19-20-14-5-3-4-6-15(14)21-19/h3-9,22H,2,10H2,1H3,(H,20,21).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one?
4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 352.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanylmethyl)-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 16595177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).