[3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate

C25H28N2O3S — CID 46916520

IUPAC[3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate
SMILESCc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)s1
InChIInChI=1S/C25H28N2O3S/c1-18-16-22(24(26)28)23(31-18)20-13-9-14-21(17-20)30-25(29)27-15-8-3-2-5-10-19-11-6-4-7-12-19/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3,(H2,26,28)(H,27,29)
InChIKeyWZGHQXPSFVVVAO-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.71
Rot. Bonds10

About [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate

[3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate (PubChem CID 46916520) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate.

Molecular Properties

Compound Name[3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate
PubChem CID46916520
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name[3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate
SMILESCc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)s1
InChIInChI=1S/C25H28N2O3S/c1-18-16-22(24(26)28)23(31-18)20-13-9-14-21(17-20)30-25(29)27-15-8-3-2-5-10-19-11-6-4-7-12-19/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3,(H2,26,28)(H,27,29)
InChIKeyWZGHQXPSFVVVAO-UHFFFAOYSA-N
XLogP5.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate?
The IUPAC name of [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate (CID 46916520) is [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate.
What is the SMILES notation for [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate?
The canonical SMILES for [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate is Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)s1.
What is the InChIKey of [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate?
The InChIKey is WZGHQXPSFVVVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-18-16-22(24(26)28)23(31-18)20-13-9-14-21(17-20)30-25(29)27-15-8-3-2-5-10-19-11-6-4-7-12-19/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2,1H3,(H2,26,28)(H,27,29).
What are the key properties of [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate?
[3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate has a molecular weight of 436.58 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoyl-5-methylthiophen-2-yl)phenyl] N-(6-phenylhexyl)carbamate is sourced from PubChem (CID 46916520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).