5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

C32H37N3O2S — CID 21046279

IUPAC5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1-c1ccc(C(=O)N(Cc3cccnc3)Cc3cccn3C)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H37N3O2S/c1-31(2)13-14-32(3,4)26-18-27(37-6)24(17-25(26)31)28-11-12-29(38-28)30(36)35(20-22-9-7-15-33-19-22)21-23-10-8-16-34(23)5/h7-12,15-19H,13-14,20-21H2,1-6H3
InChIKeyADCRTKXBGWZRJK-UHFFFAOYSA-N
MW527.73 g/mol
LogP7.35
Rot. Bonds7

About 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (PubChem CID 21046279) has the molecular formula C32H37N3O2S and a molecular weight of 527.73 g/mol. Its IUPAC name is 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)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-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
PubChem CID21046279
Molecular FormulaC32H37N3O2S
Molecular Weight527.73 g/mol
Exact Mass527.26
IUPAC Name5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1-c1ccc(C(=O)N(Cc3cccnc3)Cc3cccn3C)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C32H37N3O2S/c1-31(2)13-14-32(3,4)26-18-27(37-6)24(17-25(26)31)28-11-12-29(38-28)30(36)35(20-22-9-7-15-33-19-22)21-23-10-8-16-34(23)5/h7-12,15-19H,13-14,20-21H2,1-6H3
InChIKeyADCRTKXBGWZRJK-UHFFFAOYSA-N
XLogP7.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide with MolForge

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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-methylpyrrol-2-yl)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-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide (CID 21046279) is 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)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-[(1-methylpyrrol-2-yl)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-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is COc1cc2c(cc1-c1ccc(C(=O)N(Cc3cccnc3)Cc3cccn3C)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-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
The InChIKey is ADCRTKXBGWZRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2S/c1-31(2)13-14-32(3,4)26-18-27(37-6)24(17-25(26)31)28-11-12-29(38-28)30(36)35(20-22-9-7-15-33-19-22)21-23-10-8-16-34(23)5/h7-12,15-19H,13-14,20-21H2,1-6H3.
What are the key properties of 5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide?
5-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide has a molecular weight of 527.73 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 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-[(1-methylpyrrol-2-yl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 21046279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).