6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine

C28H22N2S2 — CID 171717750

IUPAC6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1cc(-c2ncnc3sc(-c4cccc5sccc45)cc23)cc2ccccc12
InChIInChI=1S/C28H22N2S2/c1-28(2,3)23-14-18(13-17-7-4-5-8-19(17)23)26-22-15-25(32-27(22)30-16-29-26)20-9-6-10-24-21(20)11-12-31-24/h4-16H,1-3H3
InChIKeyAZISTDRMIJSUDJ-UHFFFAOYSA-N
MW450.63 g/mol
LogP8.69
Rot. Bonds2

About 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine

6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine (PubChem CID 171717750) has the molecular formula C28H22N2S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine
PubChem CID171717750
Molecular FormulaC28H22N2S2
Molecular Weight450.63 g/mol
Exact Mass450.12
IUPAC Name6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine
SMILESCC(C)(C)c1cc(-c2ncnc3sc(-c4cccc5sccc45)cc23)cc2ccccc12
InChIInChI=1S/C28H22N2S2/c1-28(2,3)23-14-18(13-17-7-4-5-8-19(17)23)26-22-15-25(32-27(22)30-16-29-26)20-9-6-10-24-21(20)11-12-31-24/h4-16H,1-3H3
InChIKeyAZISTDRMIJSUDJ-UHFFFAOYSA-N
XLogP8.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-b]pyridin-4-ylthieno[2,3-c]pyridine
CID 171717853
2-(1-benzothiophen-6-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[3,2-c]pyridine
CID 171718260
4-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-c]pyridin-5-ylthieno[3,2-c]pyridine
CID 171718710
4-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-c]pyridin-7-ylthieno[3,2-c]pyridine
CID 171717994
4-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-b]pyridin-6-ylthieno[3,2-c]pyridine
CID 171718675
2-(1-benzothiophen-6-yl)-7-(4-tert-butylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171718136
7-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-c]pyridin-5-ylthieno[2,3-c]pyridine
CID 171718582
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
4-(4-tert-butylnaphthalen-2-yl)-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine
CID 171718273
6-(1-benzothiophen-5-yl)-4-(4-tert-butylnaphthalen-2-yl)furo[3,2-d]pyrimidine
CID 171717812
4-(8-tert-butylbenzo[f][1]benzothiol-6-yl)-10-(trifluoromethyl)benzo[g]quinazoline
CID 163546313
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 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine (CID 171717750) is 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine is CC(C)(C)c1cc(-c2ncnc3sc(-c4cccc5sccc45)cc23)cc2ccccc12.
What is the InChIKey of 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine?
The InChIKey is AZISTDRMIJSUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2S2/c1-28(2,3)23-14-18(13-17-7-4-5-8-19(17)23)26-22-15-25(32-27(22)30-16-29-26)20-9-6-10-24-21(20)11-12-31-24/h4-16H,1-3H3.
What are the key properties of 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine?
6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine has a molecular weight of 450.63 g/mol, XLogP of 8.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-4-yl)-4-(4-tert-butylnaphthalen-2-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 171717750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).