4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine

C34H33NOS — CID 171717527

IUPAC4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine
SMILESCc1oc2cc(CC(C)C)ccc2c1-c1cc2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc2s1
InChIInChI=1S/C34H33NOS/c1-20(2)15-22-11-12-26-29(16-22)36-21(3)32(26)31-19-27-30(37-31)13-14-35-33(27)24-17-23-9-7-8-10-25(23)28(18-24)34(4,5)6/h7-14,16-20H,15H2,1-6H3
InChIKeyBHRCLZLMBJKLRU-UHFFFAOYSA-N
MW503.71 g/mol
LogP10.33
Rot. Bonds4

About 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine

4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine (PubChem CID 171717527) has the molecular formula C34H33NOS and a molecular weight of 503.71 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine
PubChem CID171717527
Molecular FormulaC34H33NOS
Molecular Weight503.71 g/mol
Exact Mass503.23
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine
SMILESCc1oc2cc(CC(C)C)ccc2c1-c1cc2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc2s1
InChIInChI=1S/C34H33NOS/c1-20(2)15-22-11-12-26-29(16-22)36-21(3)32(26)31-19-27-30(37-31)13-14-35-33(27)24-17-23-9-7-8-10-25(23)28(18-24)34(4,5)6/h7-14,16-20H,15H2,1-6H3
InChIKeyBHRCLZLMBJKLRU-UHFFFAOYSA-N
XLogP10.33
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-5-yl]thieno[3,2-c]pyridine
CID 171718083
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]furo[2,3-c]pyridine
CID 171718328
1-(4-tert-butylnaphthalen-2-yl)-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine
CID 154599340
4-(4-tert-butylnaphthalen-2-yl)-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine
CID 171718273
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-5-(2-methylpropyl)-1-benzofuran-3-yl]furo[2,3-c]pyridine
CID 171718138
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzothiophen-3-yl]furo[2,3-c]pyridine
CID 171717652
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-6-yl]thieno[2,3-c]pyridine
CID 171718089
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[3,2-c]pyridine
CID 171718664
2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
CID 171741518
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
7-(4-tert-butylnaphthalen-2-yl)-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[2,3-c]pyridine
CID 171718506
5-[4-(4-tert-butylnaphthalen-2-yl)thieno[3,2-c]pyridin-2-yl]furo[3,2-b]pyridine
CID 171717980

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine (CID 171717527) is 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine is Cc1oc2cc(CC(C)C)ccc2c1-c1cc2c(-c3cc(C(C)(C)C)c4ccccc4c3)nccc2s1.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine?
The InChIKey is BHRCLZLMBJKLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NOS/c1-20(2)15-22-11-12-26-29(16-22)36-21(3)32(26)31-19-27-30(37-31)13-14-35-33(27)24-17-23-9-7-8-10-25(23)28(18-24)34(4,5)6/h7-14,16-20H,15H2,1-6H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine?
4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine has a molecular weight of 503.71 g/mol, XLogP of 10.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine is sourced from PubChem (CID 171717527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).