1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one

C23H18N4O2S — CID 7661528

IUPAC1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1ccc(-n2nnnc2SCc2cc(=O)oc3ccc4ccccc4c23)cc1C
InChIInChI=1S/C23H18N4O2S/c1-14-7-9-18(11-15(14)2)27-23(24-25-26-27)30-13-17-12-21(28)29-20-10-8-16-5-3-4-6-19(16)22(17)20/h3-12H,13H2,1-2H3
InChIKeyMVZDWVRXOWDZIE-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.83
Rot. Bonds4

About 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 7661528) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID7661528
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCc1ccc(-n2nnnc2SCc2cc(=O)oc3ccc4ccccc4c23)cc1C
InChIInChI=1S/C23H18N4O2S/c1-14-7-9-18(11-15(14)2)27-23(24-25-26-27)30-13-17-12-21(28)29-20-10-8-16-5-3-4-6-19(16)22(17)20/h3-12H,13H2,1-2H3
InChIKeyMVZDWVRXOWDZIE-UHFFFAOYSA-N
XLogP4.83
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2632371
4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 26650942
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407736
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321
1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 4819798
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 9103245
3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3917388
6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407845
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 112782015
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 7661528) is 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one is Cc1ccc(-n2nnnc2SCc2cc(=O)oc3ccc4ccccc4c23)cc1C.
What is the InChIKey of 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is MVZDWVRXOWDZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-14-7-9-18(11-15(14)2)27-23(24-25-26-27)30-13-17-12-21(28)29-20-10-8-16-5-3-4-6-19(16)22(17)20/h3-12H,13H2,1-2H3.
What are the key properties of 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 414.49 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 7661528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).