7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine

C35H35NS2 — CID 171718311

IUPAC7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine
SMILESCc1c(CC(C)C)sc2c(-c3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c3C)cccc12
InChIInChI=1S/C35H35NS2/c1-20(2)17-30-21(3)25-13-10-14-28(33(25)37-30)32-22(4)26-15-16-36-31(34(26)38-32)24-18-23-11-8-9-12-27(23)29(19-24)35(5,6)7/h8-16,18-20H,17H2,1-7H3
InChIKeyZIYUDNNTKGFWCP-UHFFFAOYSA-N
MW533.81 g/mol
LogP11.11
Rot. Bonds4

About 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine

7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine (PubChem CID 171718311) has the molecular formula C35H35NS2 and a molecular weight of 533.81 g/mol. Its IUPAC name is 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine
PubChem CID171718311
Molecular FormulaC35H35NS2
Molecular Weight533.81 g/mol
Exact Mass533.22
IUPAC Name7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine
SMILESCc1c(CC(C)C)sc2c(-c3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c3C)cccc12
InChIInChI=1S/C35H35NS2/c1-20(2)17-30-21(3)25-13-10-14-28(33(25)37-30)32-22(4)26-15-16-36-31(34(26)38-32)24-18-23-11-8-9-12-27(23)29(19-24)35(5,6)7/h8-16,18-20H,17H2,1-7H3
InChIKeyZIYUDNNTKGFWCP-UHFFFAOYSA-N
XLogP11.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.81
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-14-(2-methylpropyl)-8-thia-5-aza-16-silatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545638
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)-3-methyl-2-(3-methyl-1-benzofuran-7-yl)thieno[2,3-c]pyridine
CID 171717724
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(10-methylfluoranthen-8-yl)thieno[2,3-c]pyridine
CID 171578743
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
[4-[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane
CID 163651391
7-(4-tert-butylnaphthalen-2-yl)-2-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-3-methylthieno[2,3-c]pyridine
CID 172542957
6-(4-tert-butylnaphthalen-2-yl)-16,16-dimethyl-13-(2-methylpropyl)-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 170545620
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

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine?
The IUPAC name of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine (CID 171718311) is 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine.
What is the SMILES notation for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine?
The canonical SMILES for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine is Cc1c(CC(C)C)sc2c(-c3sc4c(-c5cc(C(C)(C)C)c6ccccc6c5)nccc4c3C)cccc12.
What is the InChIKey of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine?
The InChIKey is ZIYUDNNTKGFWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NS2/c1-20(2)17-30-21(3)25-13-10-14-28(33(25)37-30)32-22(4)26-15-16-36-31(34(26)38-32)24-18-23-11-8-9-12-27(23)29(19-24)35(5,6)7/h8-16,18-20H,17H2,1-7H3.
What are the key properties of 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine?
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine has a molecular weight of 533.81 g/mol, XLogP of 11.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-7-yl]thieno[2,3-c]pyridine is sourced from PubChem (CID 171718311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).