7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one

C20H18N4O4S — CID 27092151

IUPAC7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one
SMILESCOc1ccc(Cn2nnnc2SCc2cc(=O)oc3c(C)c(O)ccc23)cc1
InChIInChI=1S/C20H18N4O4S/c1-12-17(25)8-7-16-14(9-18(26)28-19(12)16)11-29-20-21-22-23-24(20)10-13-3-5-15(27-2)6-4-13/h3-9,25H,10-11H2,1-2H3
InChIKeyPZUJSHFHJXARKT-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.14
Rot. Bonds6

About 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one

7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one (PubChem CID 27092151) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one
PubChem CID27092151
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one
SMILESCOc1ccc(Cn2nnnc2SCc2cc(=O)oc3c(C)c(O)ccc23)cc1
InChIInChI=1S/C20H18N4O4S/c1-12-17(25)8-7-16-14(9-18(26)28-19(12)16)11-29-20-21-22-23-24(20)10-13-3-5-15(27-2)6-4-13/h3-9,25H,10-11H2,1-2H3
InChIKeyPZUJSHFHJXARKT-UHFFFAOYSA-N
XLogP3.14
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18098906
4-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 43018964
7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 78759375
4-[(1-benzylimidazol-2-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18139034
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18231126
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38841871
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31415871
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247
3-ethyl-2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 29434924
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 30179762
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 40584492

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one?
The IUPAC name of 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one (CID 27092151) is 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one is COc1ccc(Cn2nnnc2SCc2cc(=O)oc3c(C)c(O)ccc23)cc1.
What is the InChIKey of 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one?
The InChIKey is PZUJSHFHJXARKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-12-17(25)8-7-16-14(9-18(26)28-19(12)16)11-29-20-21-22-23-24(20)10-13-3-5-15(27-2)6-4-13/h3-9,25H,10-11H2,1-2H3.
What are the key properties of 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one?
7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one has a molecular weight of 410.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-8-methylchromen-2-one is sourced from PubChem (CID 27092151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).