5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide

C29H34N2O2S — CID 21046278

IUPAC5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide
SMILESC=CCC(NC(=O)c1ccc(-c2cc3c(cc2OC)C(C)(C)CCC3(C)C)s1)c1ccncc1
InChIInChI=1S/C29H34N2O2S/c1-7-8-23(19-11-15-30-16-12-19)31-27(32)26-10-9-25(34-26)20-17-21-22(18-24(20)33-6)29(4,5)14-13-28(21,2)3/h7,9-12,15-18,23H,1,8,13-14H2,2-6H3,(H,31,32)
InChIKeyVXQUZTQMFRXYQW-UHFFFAOYSA-N
MW474.67 g/mol
LogP7.21
Rot. Bonds7

About 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide

5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide (PubChem CID 21046278) has the molecular formula C29H34N2O2S and a molecular weight of 474.67 g/mol. Its IUPAC name is 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide
PubChem CID21046278
Molecular FormulaC29H34N2O2S
Molecular Weight474.67 g/mol
Exact Mass474.23
IUPAC Name5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide
SMILESC=CCC(NC(=O)c1ccc(-c2cc3c(cc2OC)C(C)(C)CCC3(C)C)s1)c1ccncc1
InChIInChI=1S/C29H34N2O2S/c1-7-8-23(19-11-15-30-16-12-19)31-27(32)26-10-9-25(34-26)20-17-21-22(18-24(20)33-6)29(4,5)14-13-28(21,2)3/h7,9-12,15-18,23H,1,8,13-14H2,2-6H3,(H,31,32)
InChIKeyVXQUZTQMFRXYQW-UHFFFAOYSA-N
XLogP7.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide (CID 21046278) is 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide is C=CCC(NC(=O)c1ccc(-c2cc3c(cc2OC)C(C)(C)CCC3(C)C)s1)c1ccncc1.
What is the InChIKey of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide?
The InChIKey is VXQUZTQMFRXYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2S/c1-7-8-23(19-11-15-30-16-12-19)31-27(32)26-10-9-25(34-26)20-17-21-22(18-24(20)33-6)29(4,5)14-13-28(21,2)3/h7,9-12,15-18,23H,1,8,13-14H2,2-6H3,(H,31,32).
What are the key properties of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide?
5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide has a molecular weight of 474.67 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(1-pyridin-4-ylbut-3-enyl)thiophene-2-carboxamide is sourced from PubChem (CID 21046278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).