8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole

C27H28S4 — CID 145347015

IUPAC8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
SMILESCCc1ccc(-c2c3cc(CC)sc3c(-c3ccc(C(C)(C)C)s3)c3cc(C)sc23)s1
InChIInChI=1S/C27H28S4/c1-7-16-9-10-20(29-16)24-19-14-17(8-2)30-26(19)23(18-13-15(3)28-25(18)24)21-11-12-22(31-21)27(4,5)6/h9-14H,7-8H2,1-6H3
InChIKeyHWXSJKQJKNPQDZ-UHFFFAOYSA-N
MW480.79 g/mol
LogP10.30
Rot. Bonds4

About 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole

8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole (PubChem CID 145347015) has the molecular formula C27H28S4 and a molecular weight of 480.79 g/mol. Its IUPAC name is 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
PubChem CID145347015
Molecular FormulaC27H28S4
Molecular Weight480.79 g/mol
Exact Mass480.11
IUPAC Name8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
SMILESCCc1ccc(-c2c3cc(CC)sc3c(-c3ccc(C(C)(C)C)s3)c3cc(C)sc23)s1
InChIInChI=1S/C27H28S4/c1-7-16-9-10-20(29-16)24-19-14-17(8-2)30-26(19)23(18-13-15(3)28-25(18)24)21-11-12-22(31-21)27(4,5)6/h9-14H,7-8H2,1-6H3
InChIKeyHWXSJKQJKNPQDZ-UHFFFAOYSA-N
XLogP10.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.79
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-11,19-diethyl-24-methyl-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaene
CID 145347051
6,19-ditert-butyl-11-ethyl-24-methyl-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1,3,6,8,10,13,15,17(21),19,22(26),23-undecaene;ethane;propane
CID 145347018
[4,8-bis(5-ethylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177425963
2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene
CID 145347045
2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 59141277
2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole
CID 145347013
2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole
CID 122370041
5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane
CID 145347022
ethane;2-(5-ethylthiophen-2-yl)pyridine
CID 142831461
2-(5-ethylthiophen-2-yl)-N,19-dimethyl-11-propan-2-yl-15-thiophen-2-yl-5,12,18,25-tetrathiaheptacyclo[14.10.0.03,14.04,8.09,13.017,21.022,26]hexacosa-1(26),2,4(8),6,9(13),10,14,16,19,21,23-undecaen-6-amine
CID 145346968
4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole
CID 164831313
2,5-diethylthiophene
CID 521294

Frequently Asked Questions

What is the IUPAC name of 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole?
The IUPAC name of 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole (CID 145347015) is 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole is CCc1ccc(-c2c3cc(CC)sc3c(-c3ccc(C(C)(C)C)s3)c3cc(C)sc23)s1.
What is the InChIKey of 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole?
The InChIKey is HWXSJKQJKNPQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28S4/c1-7-16-9-10-20(29-16)24-19-14-17(8-2)30-26(19)23(18-13-15(3)28-25(18)24)21-11-12-22(31-21)27(4,5)6/h9-14H,7-8H2,1-6H3.
What are the key properties of 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole?
8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole has a molecular weight of 480.79 g/mol, XLogP of 10.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 145347015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).