5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide

C26H31N3O2S — CID 21046290

IUPAC5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
SMILESCOc1cc2c(cc1-c1ccc(C(=O)NCc3cnc(C)cn3)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H31N3O2S/c1-16-13-28-17(14-27-16)15-29-24(30)23-8-7-22(32-23)18-11-19-20(12-21(18)31-6)26(4,5)10-9-25(19,2)3/h7-8,11-14H,9-10,15H2,1-6H3,(H,29,30)
InChIKeyOLRZFOYHDLEIIO-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.80
Rot. Bonds5

About 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide

5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 21046290) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
PubChem CID21046290
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
SMILESCOc1cc2c(cc1-c1ccc(C(=O)NCc3cnc(C)cn3)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H31N3O2S/c1-16-13-28-17(14-27-16)15-29-24(30)23-8-7-22(32-23)18-11-19-20(12-21(18)31-6)26(4,5)10-9-25(19,2)3/h7-8,11-14H,9-10,15H2,1-6H3,(H,29,30)
InChIKeyOLRZFOYHDLEIIO-UHFFFAOYSA-N
XLogP5.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide (CID 21046290) is 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide is COc1cc2c(cc1-c1ccc(C(=O)NCc3cnc(C)cn3)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-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is OLRZFOYHDLEIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-16-13-28-17(14-27-16)15-29-24(30)23-8-7-22(32-23)18-11-19-20(12-21(18)31-6)26(4,5)10-9-25(19,2)3/h7-8,11-14H,9-10,15H2,1-6H3,(H,29,30).
What are the key properties of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide?
5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 21046290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).