N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide

C21H24N2O2S2 — CID 137426755

IUPACN-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2cccs2)C2=CCCCC(SN)=C2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-16-8-10-18(11-9-16)25-15-21(24)23(14-20-7-4-12-26-20)17-5-2-3-6-19(13-17)27-22/h4-5,7-13H,2-3,6,14-15,22H2,1H3
InChIKeyGSZSNOFTDFGYSI-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.02
Rot. Bonds7

About N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide

N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 137426755) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID137426755
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC NameN-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2cccs2)C2=CCCCC(SN)=C2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-16-8-10-18(11-9-16)25-15-21(24)23(14-20-7-4-12-26-20)17-5-2-3-6-19(13-17)27-22/h4-5,7-13H,2-3,6,14-15,22H2,1H3
InChIKeyGSZSNOFTDFGYSI-UHFFFAOYSA-N
XLogP5.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide (CID 137426755) is N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(OCC(=O)N(Cc2cccs2)C2=CCCCC(SN)=C2)cc1.
What is the InChIKey of N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is GSZSNOFTDFGYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-16-8-10-18(11-9-16)25-15-21(24)23(14-20-7-4-12-26-20)17-5-2-3-6-19(13-17)27-22/h4-5,7-13H,2-3,6,14-15,22H2,1H3.
What are the key properties of N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide?
N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 400.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminosulfanylcyclohepta-1,6-dien-1-yl)-2-(4-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 137426755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).