1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one

C23H18N4O3S — CID 2632371

IUPAC1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C23H18N4O3S/c1-14-7-9-19(29-2)18(11-14)27-23(24-25-26-27)31-13-16-12-21(28)30-20-10-8-15-5-3-4-6-17(15)22(16)20/h3-12H,13H2,1-2H3
InChIKeyCAGJOWUTJNUDOQ-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.53
Rot. Bonds5

About 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one

1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one (PubChem CID 2632371) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
PubChem CID2632371
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C23H18N4O3S/c1-14-7-9-19(29-2)18(11-14)27-23(24-25-26-27)31-13-16-12-21(28)30-20-10-8-15-5-3-4-6-17(15)22(16)20/h3-12H,13H2,1-2H3
InChIKeyCAGJOWUTJNUDOQ-UHFFFAOYSA-N
XLogP4.53
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
1-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 4819798
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 112782015
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2689745
7-bromo-2-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 2553758
1-(2-methoxy-5-methylphenyl)-5-methylsulfanyltetrazole
CID 8897883
1-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 9103245

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one (CID 2632371) is 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one is COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one?
The InChIKey is CAGJOWUTJNUDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-14-7-9-19(29-2)18(11-14)27-23(24-25-26-27)31-13-16-12-21(28)30-20-10-8-15-5-3-4-6-17(15)22(16)20/h3-12H,13H2,1-2H3.
What are the key properties of 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one?
1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one has a molecular weight of 430.49 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one is sourced from PubChem (CID 2632371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).