S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate

C49H29N7O7S — CID 20611969

IUPACS-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
SMILESC#CC#CC#CC#CC#CC#CC#COc1ccccc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2CN(C(=O)Sc2nnnn2-c2ccccc2)C(C)C)c2ccccc2c1O
InChIInChI=1S/C49H29N7O7S/c1-4-5-6-7-8-9-10-11-12-13-14-22-31-62-44-28-21-20-27-42(44)50-47(58)41-33-45(39-25-18-19-26-40(39)46(41)57)63-43-30-29-38(56(60)61)32-36(43)34-54(35(2)3)49(59)64-48-51-52-53-55(48)37-23-16-15-17-24-37/h1,15-21,23-30,32-33,35,57H,34H2,2-3H3,(H,50,58)
InChIKeyJILYIOXSRMCSPL-UHFFFAOYSA-N
MW859.88 g/mol
LogP7.59
Rot. Bonds11

About S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate

S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate (PubChem CID 20611969) has the molecular formula C49H29N7O7S and a molecular weight of 859.88 g/mol. Its IUPAC name is S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
PubChem CID20611969
Molecular FormulaC49H29N7O7S
Molecular Weight859.88 g/mol
Exact Mass859.18
IUPAC NameS-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate
SMILESC#CC#CC#CC#CC#CC#CC#COc1ccccc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2CN(C(=O)Sc2nnnn2-c2ccccc2)C(C)C)c2ccccc2c1O
InChIInChI=1S/C49H29N7O7S/c1-4-5-6-7-8-9-10-11-12-13-14-22-31-62-44-28-21-20-27-42(44)50-47(58)41-33-45(39-25-18-19-26-40(39)46(41)57)63-43-30-29-38(56(60)61)32-36(43)34-54(35(2)3)49(59)64-48-51-52-53-55(48)37-23-16-15-17-24-37/h1,15-21,23-30,32-33,35,57H,34H2,2-3H3,(H,50,58)
InChIKeyJILYIOXSRMCSPL-UHFFFAOYSA-N
XLogP7.59
TPSA174.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.88
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?
The IUPAC name of S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate (CID 20611969) is S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate.
What is the SMILES notation for S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?
The canonical SMILES for S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate is C#CC#CC#CC#CC#CC#CC#COc1ccccc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2CN(C(=O)Sc2nnnn2-c2ccccc2)C(C)C)c2ccccc2c1O.
What is the InChIKey of S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?
The InChIKey is JILYIOXSRMCSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7O7S/c1-4-5-6-7-8-9-10-11-12-13-14-22-31-62-44-28-21-20-27-42(44)50-47(58)41-33-45(39-25-18-19-26-40(39)46(41)57)63-43-30-29-38(56(60)61)32-36(43)34-54(35(2)3)49(59)64-48-51-52-53-55(48)37-23-16-15-17-24-37/h1,15-21,23-30,32-33,35,57H,34H2,2-3H3,(H,50,58).
What are the key properties of S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate?
S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate has a molecular weight of 859.88 g/mol, XLogP of 7.59, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-phenyltetrazol-5-yl) N-[[2-[4-hydroxy-3-[(2-tetradeca-1,3,5,7,9,11,13-heptaynoxyphenyl)carbamoyl]naphthalen-1-yl]oxy-5-nitrophenyl]methyl]-N-propan-2-ylcarbamothioate is sourced from PubChem (CID 20611969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).