5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C27H32N2O2S — CID 21046292

IUPAC5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1-c1ccc(C(=O)N(C)Cc3cccnc3)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H32N2O2S/c1-26(2)11-12-27(3,4)21-15-22(31-6)19(14-20(21)26)23-9-10-24(32-23)25(30)29(5)17-18-8-7-13-28-16-18/h7-10,13-16H,11-12,17H2,1-6H3
InChIKeyYJGYSXHXQBIRQD-UHFFFAOYSA-N
MW448.63 g/mol
LogP6.44
Rot. Bonds5

About 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 21046292) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID21046292
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1-c1ccc(C(=O)N(C)Cc3cccnc3)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H32N2O2S/c1-26(2)11-12-27(3,4)21-15-22(31-6)19(14-20(21)26)23-9-10-24(32-23)25(30)29(5)17-18-8-7-13-28-16-18/h7-10,13-16H,11-12,17H2,1-6H3
InChIKeyYJGYSXHXQBIRQD-UHFFFAOYSA-N
XLogP6.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 21046292) is 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is COc1cc2c(cc1-c1ccc(C(=O)N(C)Cc3cccnc3)s1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is YJGYSXHXQBIRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-26(2)11-12-27(3,4)21-15-22(31-6)19(14-20(21)26)23-9-10-24(32-23)25(30)29(5)17-18-8-7-13-28-16-18/h7-10,13-16H,11-12,17H2,1-6H3.
What are the key properties of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 448.63 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 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-methyl-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 21046292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).