6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one

C20H18N4O3S — CID 9407845

IUPAC6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
SMILESCCc1cc2c(CSc3nnnn3-c3ccc(C)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C20H18N4O3S/c1-3-13-8-16-14(9-19(26)27-18(16)10-17(13)25)11-28-20-21-22-23-24(20)15-6-4-12(2)5-7-15/h4-10,25H,3,11H2,1-2H3
InChIKeyCESIROLPCFWGPC-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.64
Rot. Bonds5

About 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one

6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one (PubChem CID 9407845) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
PubChem CID9407845
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
SMILESCCc1cc2c(CSc3nnnn3-c3ccc(C)cc3)cc(=O)oc2cc1O
InChIInChI=1S/C20H18N4O3S/c1-3-13-8-16-14(9-19(26)27-18(16)10-17(13)25)11-28-20-21-22-23-24(20)15-6-4-12(2)5-7-15/h4-10,25H,3,11H2,1-2H3
InChIKeyCESIROLPCFWGPC-UHFFFAOYSA-N
XLogP3.64
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407736
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 26650942
6-ethyl-4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 46695763
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 8916701
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
CID 112785511
5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 26240693
6-ethyl-7-hydroxy-4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 55737555
1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one (CID 9407845) is 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one is CCc1cc2c(CSc3nnnn3-c3ccc(C)cc3)cc(=O)oc2cc1O.
What is the InChIKey of 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is CESIROLPCFWGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-13-8-16-14(9-19(26)27-18(16)10-17(13)25)11-28-20-21-22-23-24(20)15-6-4-12(2)5-7-15/h4-10,25H,3,11H2,1-2H3.
What are the key properties of 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one?
6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 394.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 9407845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).