2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine

C35H29NOS — CID 170689472

IUPAC2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3cccc4c3oc3cc5ccccc5cc34)nccc12
InChIInChI=1S/C35H29NOS/c1-21-26-16-17-36-31(34(26)38-33(21)23-14-12-22(13-15-23)20-35(2,3)4)28-11-7-10-27-29-18-24-8-5-6-9-25(24)19-30(29)37-32(27)28/h5-19H,20H2,1-4H3
InChIKeyNBRFOFDYLHTBBP-UHFFFAOYSA-N
MW511.69 g/mol
LogP10.58
Rot. Bonds3

About 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine

2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine (PubChem CID 170689472) has the molecular formula C35H29NOS and a molecular weight of 511.69 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine
PubChem CID170689472
Molecular FormulaC35H29NOS
Molecular Weight511.69 g/mol
Exact Mass511.20
IUPAC Name2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3cccc4c3oc3cc5ccccc5cc34)nccc12
InChIInChI=1S/C35H29NOS/c1-21-26-16-17-36-31(34(26)38-33(21)23-14-12-22(13-15-23)20-35(2,3)4)28-11-7-10-27-29-18-24-8-5-6-9-25(24)19-30(29)37-32(27)28/h5-19H,20H2,1-4H3
InChIKeyNBRFOFDYLHTBBP-UHFFFAOYSA-N
XLogP10.58
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171746735
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4-(2,2-dimethylpropyl)pyridine
CID 168829416
7-(3,5-dimethylphenyl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 169301174
2-deuterio-4-(2,2-dimethylpropyl)-3-methyl-6-naphtho[2,3-b][1]benzofuran-4-ylpyridine
CID 176623928
3-tert-butyl-7-(4-cyclohexylnaphthalen-2-yl)-2-[4-(2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
CID 163843859
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-4-yl)thieno[2,3-c]pyridine
CID 171718617
7-(4-tert-butylnaphthalen-2-yl)-2-[3,4-dimethyl-5-[4-(2-methylpropyl)phenyl]thiophen-2-yl]-3-methylthieno[2,3-c]pyridine
CID 163863699
[4-[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane
CID 163651391
8-(2,2-dimethylpropyl)-1-[3-[7-[8-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridin-1-yl]naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 155643320
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzofuran-7-yl)thieno[2,3-c]pyridine
CID 171717724
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[6,5-b][1]benzofuran-8-yl)pyridine
CID 168829154
2-(2-methyl-[1]benzothiolo[5,6-b][1]benzofuran-8-yl)pyridine
CID 168829634

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine?
The IUPAC name of 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine (CID 170689472) is 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine.
What is the SMILES notation for 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine?
The canonical SMILES for 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine is Cc1c(-c2ccc(CC(C)(C)C)cc2)sc2c(-c3cccc4c3oc3cc5ccccc5cc34)nccc12.
What is the InChIKey of 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine?
The InChIKey is NBRFOFDYLHTBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NOS/c1-21-26-16-17-36-31(34(26)38-33(21)23-14-12-22(13-15-23)20-35(2,3)4)28-11-7-10-27-29-18-24-8-5-6-9-25(24)19-30(29)37-32(27)28/h5-19H,20H2,1-4H3.
What are the key properties of 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine?
2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine has a molecular weight of 511.69 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-naphtho[2,3-b][1]benzofuran-4-ylthieno[2,3-c]pyridine is sourced from PubChem (CID 170689472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).