tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate

C23H23N3O2S — CID 134939935

IUPACtert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cccs1)C1CCc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C23H23N3O2S/c1-23(2,3)28-22(27)26-21(19-9-6-12-29-19)18-11-10-15-7-4-5-8-17(15)20(18)16(13-24)14-25/h4-9,12,18,21H,10-11H2,1-3H3,(H,26,27)/t18?,21-/m0/s1
InChIKeyQWDOIYSAIIFNLJ-ZYZRXSCRSA-N
MW405.52 g/mol
LogP5.38
Rot. Bonds3

About tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate

tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate (PubChem CID 134939935) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate
PubChem CID134939935
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Nametert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](c1cccs1)C1CCc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C23H23N3O2S/c1-23(2,3)28-22(27)26-21(19-9-6-12-29-19)18-11-10-15-7-4-5-8-17(15)20(18)16(13-24)14-25/h4-9,12,18,21H,10-11H2,1-3H3,(H,26,27)/t18?,21-/m0/s1
InChIKeyQWDOIYSAIIFNLJ-ZYZRXSCRSA-N
XLogP5.38
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate (CID 134939935) is tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cccs1)C1CCc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate?
The InChIKey is QWDOIYSAIIFNLJ-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-23(2,3)28-22(27)26-21(19-9-6-12-29-19)18-11-10-15-7-4-5-8-17(15)20(18)16(13-24)14-25/h4-9,12,18,21H,10-11H2,1-3H3,(H,26,27)/t18?,21-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate?
tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate has a molecular weight of 405.52 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate is sourced from PubChem (CID 134939935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).