4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine

C35H35NS2 — CID 171717855

IUPAC4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine
SMILESCc1sc2ccc(-c3sc4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4c3C)cc2c1CC(C)C
InChIInChI=1S/C35H35NS2/c1-20(2)16-27-22(4)37-30-13-12-24(18-28(27)30)34-21(3)32-31(38-34)14-15-36-33(32)25-17-23-10-8-9-11-26(23)29(19-25)35(5,6)7/h8-15,17-20H,16H2,1-7H3
InChIKeyZRSULIRVDXYYEZ-UHFFFAOYSA-N
MW533.81 g/mol
LogP11.11
Rot. Bonds4

About 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine

4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine (PubChem CID 171717855) has the molecular formula C35H35NS2 and a molecular weight of 533.81 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine
PubChem CID171717855
Molecular FormulaC35H35NS2
Molecular Weight533.81 g/mol
Exact Mass533.22
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine
SMILESCc1sc2ccc(-c3sc4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4c3C)cc2c1CC(C)C
InChIInChI=1S/C35H35NS2/c1-20(2)16-27-22(4)37-30-13-12-24(18-28(27)30)34-21(3)32-31(38-34)14-15-36-33(32)25-17-23-10-8-9-11-26(23)29(19-25)35(5,6)7/h8-15,17-20H,16H2,1-7H3
InChIKeyZRSULIRVDXYYEZ-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)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]furo[2,3-c]pyridine
CID 171718251
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[2,3-c]pyridine
CID 171717762
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]furo[2,3-c]pyridine
CID 171718551
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-6-yl)thieno[3,2-c]pyridine
CID 171717516
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
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-3-yl]thieno[3,2-c]pyridine
CID 171717608
4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-5-yl]thieno[3,2-c]pyridine
CID 171718083
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-5-yl]furo[3,2-c]pyridine
CID 171717754
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
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridine
CID 171764358
4-(4-tert-butylnaphthalen-2-yl)-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine
CID 171718273

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine (CID 171717855) is 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine is Cc1sc2ccc(-c3sc4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4c3C)cc2c1CC(C)C.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine?
The InChIKey is ZRSULIRVDXYYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NS2/c1-20(2)16-27-22(4)37-30-13-12-24(18-28(27)30)34-21(3)32-31(38-34)14-15-36-33(32)25-17-23-10-8-9-11-26(23)29(19-25)35(5,6)7/h8-15,17-20H,16H2,1-7H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine?
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-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 4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[3,2-c]pyridine is sourced from PubChem (CID 171717855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).