N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide

C20H20N2O2S2 — CID 3286258

IUPACN-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCSCc1cc2cccc3c2n(c1=O)CCC3)c1cccs1
InChIInChI=1S/C20H20N2O2S2/c23-19(17-7-3-10-26-17)21-8-11-25-13-16-12-15-5-1-4-14-6-2-9-22(18(14)15)20(16)24/h1,3-5,7,10,12H,2,6,8-9,11,13H2,(H,21,23)
InChIKeyPCODHLJTYLLAAF-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.67
Rot. Bonds6

About N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide

N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide (PubChem CID 3286258) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
PubChem CID3286258
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC NameN-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCSCc1cc2cccc3c2n(c1=O)CCC3)c1cccs1
InChIInChI=1S/C20H20N2O2S2/c23-19(17-7-3-10-26-17)21-8-11-25-13-16-12-15-5-1-4-14-6-2-9-22(18(14)15)20(16)24/h1,3-5,7,10,12H,2,6,8-9,11,13H2,(H,21,23)
InChIKeyPCODHLJTYLLAAF-UHFFFAOYSA-N
XLogP3.67
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide (CID 3286258) is N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide is O=C(NCCSCc1cc2cccc3c2n(c1=O)CCC3)c1cccs1.
What is the InChIKey of N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
The InChIKey is PCODHLJTYLLAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c23-19(17-7-3-10-26-17)21-8-11-25-13-16-12-15-5-1-4-14-6-2-9-22(18(14)15)20(16)24/h1,3-5,7,10,12H,2,6,8-9,11,13H2,(H,21,23).
What are the key properties of N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide?
N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methylsulfanyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3286258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).