3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione

C32H39N5O3S2 — CID 70595771

IUPAC3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCSC1CC(=O)N(c2cccc3c2CC(Sc2nnnn2-c2ccccc2)C3=O)C1=O
InChIInChI=1S/C32H39N5O3S2/c1-2-3-4-5-6-7-8-9-10-14-20-41-28-22-29(38)36(31(28)40)26-19-15-18-24-25(26)21-27(30(24)39)42-32-33-34-35-37(32)23-16-12-11-13-17-23/h11-13,15-19,27-28H,2-10,14,20-22H2,1H3
InChIKeyLRRZYXMUHNIKGZ-UHFFFAOYSA-N
MW605.83 g/mol
LogP6.85
Rot. Bonds16

About 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione

3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione (PubChem CID 70595771) has the molecular formula C32H39N5O3S2 and a molecular weight of 605.83 g/mol. Its IUPAC name is 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione
PubChem CID70595771
Molecular FormulaC32H39N5O3S2
Molecular Weight605.83 g/mol
Exact Mass605.25
IUPAC Name3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCSC1CC(=O)N(c2cccc3c2CC(Sc2nnnn2-c2ccccc2)C3=O)C1=O
InChIInChI=1S/C32H39N5O3S2/c1-2-3-4-5-6-7-8-9-10-14-20-41-28-22-29(38)36(31(28)40)26-19-15-18-24-25(26)21-27(30(24)39)42-32-33-34-35-37(32)23-16-12-11-13-17-23/h11-13,15-19,27-28H,2-10,14,20-22H2,1H3
InChIKeyLRRZYXMUHNIKGZ-UHFFFAOYSA-N
XLogP6.85
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione (CID 70595771) is 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione is CCCCCCCCCCCCSC1CC(=O)N(c2cccc3c2CC(Sc2nnnn2-c2ccccc2)C3=O)C1=O.
What is the InChIKey of 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione?
The InChIKey is LRRZYXMUHNIKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3S2/c1-2-3-4-5-6-7-8-9-10-14-20-41-28-22-29(38)36(31(28)40)26-19-15-18-24-25(26)21-27(30(24)39)42-32-33-34-35-37(32)23-16-12-11-13-17-23/h11-13,15-19,27-28H,2-10,14,20-22H2,1H3.
What are the key properties of 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione?
3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione has a molecular weight of 605.83 g/mol, XLogP of 6.85, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 70595771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).