[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate

C46H51N5O5S2 — CID 20818391

IUPAC[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc3c(SC(=O)Oc4ccc(CSc5nnnn5-c5ccccc5)cc4)cccc3c2O)cc1
InChIInChI=1S/C46H51N5O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-32-55-37-28-24-35(25-29-37)47-44(53)41-31-30-39-40(43(41)52)20-17-21-42(39)58-46(54)56-38-26-22-34(23-27-38)33-57-45-48-49-50-51(45)36-18-14-13-15-19-36/h13-15,17-31,52H,2-12,16,32-33H2,1H3,(H,47,53)
InChIKeyUXXKCTFKPCEYIH-UHFFFAOYSA-N
MW818.08 g/mol
LogP12.44
Rot. Bonds22

About [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate

[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate (PubChem CID 20818391) has the molecular formula C46H51N5O5S2 and a molecular weight of 818.08 g/mol. Its IUPAC name is [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate.

Molecular Properties

Compound Name[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate
PubChem CID20818391
Molecular FormulaC46H51N5O5S2
Molecular Weight818.08 g/mol
Exact Mass817.33
IUPAC Name[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc3c(SC(=O)Oc4ccc(CSc5nnnn5-c5ccccc5)cc4)cccc3c2O)cc1
InChIInChI=1S/C46H51N5O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-32-55-37-28-24-35(25-29-37)47-44(53)41-31-30-39-40(43(41)52)20-17-21-42(39)58-46(54)56-38-26-22-34(23-27-38)33-57-45-48-49-50-51(45)36-18-14-13-15-19-36/h13-15,17-31,52H,2-12,16,32-33H2,1H3,(H,47,53)
InChIKeyUXXKCTFKPCEYIH-UHFFFAOYSA-N
XLogP12.44
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.08
LogP ≤ 512.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane
CID 91397835
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
CID 15165551
4-(4-aminophenoxy)-1-hydroxy-N-(4-octadecoxyphenyl)naphthalene-2-carboxamide
CID 43834944
[4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate
CID 54097335
1-benzhydryl-3-(4-decoxyphenyl)urea
CID 4304974
2-[[4-[[3-butyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
CID 11756787
1-hydroxy-N-(2-methoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
CID 70947401
2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 46572679

Frequently Asked Questions

What is the IUPAC name of [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate?
The IUPAC name of [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate (CID 20818391) is [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate.
What is the SMILES notation for [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate?
The canonical SMILES for [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate is CCCCCCCCCCCCCCOc1ccc(NC(=O)c2ccc3c(SC(=O)Oc4ccc(CSc5nnnn5-c5ccccc5)cc4)cccc3c2O)cc1.
What is the InChIKey of [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate?
The InChIKey is UXXKCTFKPCEYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N5O5S2/c1-2-3-4-5-6-7-8-9-10-11-12-16-32-55-37-28-24-35(25-29-37)47-44(53)41-31-30-39-40(43(41)52)20-17-21-42(39)58-46(54)56-38-26-22-34(23-27-38)33-57-45-48-49-50-51(45)36-18-14-13-15-19-36/h13-15,17-31,52H,2-12,16,32-33H2,1H3,(H,47,53).
What are the key properties of [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate?
[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate has a molecular weight of 818.08 g/mol, XLogP of 12.44, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate is sourced from PubChem (CID 20818391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).