5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane

C28H33NS2Se2 — CID 145347022

IUPAC5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane
SMILESCC.CCc1ccc(-c2c3cc(C)sc3c(-c3ccc(NC)[se]3)c3cc(C(C)(C)C)sc23)[se]1
InChIInChI=1S/C26H27NS2Se2.C2H6/c1-7-15-8-9-18(30-15)22-16-12-14(2)28-24(16)23(19-10-11-21(27-6)31-19)17-13-20(26(3,4)5)29-25(17)22;1-2/h8-13,27H,7H2,1-6H3;1-2H3
InChIKeyLWOLRJMJXFUYKO-UHFFFAOYSA-N
MW605.63 g/mol
LogP8.80
Rot. Bonds4

About 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane

5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane (PubChem CID 145347022) has the molecular formula C28H33NS2Se2 and a molecular weight of 605.63 g/mol. Its IUPAC name is 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane.

Molecular Properties

Compound Name5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane
PubChem CID145347022
Molecular FormulaC28H33NS2Se2
Molecular Weight605.63 g/mol
Exact Mass607.04
IUPAC Name5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane
SMILESCC.CCc1ccc(-c2c3cc(C)sc3c(-c3ccc(NC)[se]3)c3cc(C(C)(C)C)sc23)[se]1
InChIInChI=1S/C26H27NS2Se2.C2H6/c1-7-15-8-9-18(30-15)22-16-12-14(2)28-24(16)23(19-10-11-21(27-6)31-19)17-13-20(26(3,4)5)29-25(17)22;1-2/h8-13,27H,7H2,1-6H3;1-2H3
InChIKeyLWOLRJMJXFUYKO-UHFFFAOYSA-N
XLogP8.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.63
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-(5-ethylselenophen-2-yl)-6-methyl-8-selenophen-2-ylthieno[2,3-f][1]benzothiole
CID 145347013
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
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
8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
CID 145347015
4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
CID 123474874
2,6-dimethyl-4,8-bis(5-methylselenophen-2-yl)thieno[2,3-f][1]benzothiole;2,6-dimethyl-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole;methane;1-methyl-4-[tris(4-methylphenyl)methyl]benzene;tetrakis(4-methylphenyl)silane
CID 159175605
2-[2,6-ditert-butyl-8-(dicyanomethylidene)thieno[3,2-f][1]benzothiol-4-ylidene]propanedinitrile
CID 89095457
6,17-ditert-butyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene-3,14-dione
CID 144795074
2-tert-butyl-4,5-dimethoxy-1-benzothiophene
CID 20747372
2-tert-butyl-4-methyl-1-benzothiophene
CID 20747379
4-butan-2-yl-14-tert-butyl-9-propan-2-yl-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7(11),9,14-hexaene
CID 167163906
2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate
CID 140876327

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane?
The IUPAC name of 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) is 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane.
What is the SMILES notation for 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane?
The canonical SMILES for 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane is CC.CCc1ccc(-c2c3cc(C)sc3c(-c3ccc(NC)[se]3)c3cc(C(C)(C)C)sc23)[se]1.
What is the InChIKey of 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane?
The InChIKey is LWOLRJMJXFUYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NS2Se2.C2H6/c1-7-15-8-9-18(30-15)22-16-12-14(2)28-24(16)23(19-10-11-21(27-6)31-19)17-13-20(26(3,4)5)29-25(17)22;1-2/h8-13,27H,7H2,1-6H3;1-2H3.
What are the key properties of 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane?
5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane has a molecular weight of 605.63 g/mol, XLogP of 8.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-8-(5-ethylselenophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-4-yl]-N-methylselenophen-2-amine;ethane is sourced from PubChem (CID 145347022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).