O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate

C25H26N2OS — CID 13423327

IUPACO-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)OCCCCC/C=C(\c1ccccc1)c1cccnc1
InChIInChI=1S/C25H26N2OS/c29-25(27-23-15-7-4-8-16-23)28-19-10-2-1-9-17-24(21-12-5-3-6-13-21)22-14-11-18-26-20-22/h3-8,11-18,20H,1-2,9-10,19H2,(H,27,29)/b24-17+
InChIKeyQYLLIOQOYGTDFP-JJIBRWJFSA-N
MW402.56 g/mol
LogP6.49
Rot. Bonds9

About O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate

O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate (PubChem CID 13423327) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate
PubChem CID13423327
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC NameO-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)OCCCCC/C=C(\c1ccccc1)c1cccnc1
InChIInChI=1S/C25H26N2OS/c29-25(27-23-15-7-4-8-16-23)28-19-10-2-1-9-17-24(21-12-5-3-6-13-21)22-14-11-18-26-20-22/h3-8,11-18,20H,1-2,9-10,19H2,(H,27,29)/b24-17+
InChIKeyQYLLIOQOYGTDFP-JJIBRWJFSA-N
XLogP6.49
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-phenyl-7-pyridin-3-ylhept-6-enyl) N-phenylcarbamate
CID 54017112
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417291
methyl (E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoate
CID 86740123
6-[4-(naphthalene-1-carbonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54065609
(Z)-6-[4-[(2-phenylbenzoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099626
(E)-2-(2-hydroxypropan-2-yl)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417319
(E)-5-(4-fluorophenyl)-5-pyridin-3-ylpent-4-en-1-ol
CID 15087804
3-phenyl-3-pyridin-3-ylprop-2-enenitrile
CID 66602387

Frequently Asked Questions

What is the IUPAC name of O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate?
The IUPAC name of O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate (CID 13423327) is O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate.
What is the SMILES notation for O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate?
The canonical SMILES for O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate is S=C(Nc1ccccc1)OCCCCC/C=C(\c1ccccc1)c1cccnc1.
What is the InChIKey of O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate?
The InChIKey is QYLLIOQOYGTDFP-JJIBRWJFSA-N. The full InChI is InChI=1S/C25H26N2OS/c29-25(27-23-15-7-4-8-16-23)28-19-10-2-1-9-17-24(21-12-5-3-6-13-21)22-14-11-18-26-20-22/h3-8,11-18,20H,1-2,9-10,19H2,(H,27,29)/b24-17+.
What are the key properties of O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate?
O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate has a molecular weight of 402.56 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(E)-7-phenyl-7-pyridin-3-ylhept-6-enyl] N-phenylcarbamothioate is sourced from PubChem (CID 13423327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).