4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole

C29H32S2 — CID 145346990

IUPAC4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole
SMILESCCC1=CC=C(c2c3cc(C(C)C)sc3c(C3=CC=C(C(C)C)C3)c3cc(C)sc23)C1
InChIInChI=1S/C29H32S2/c1-7-19-8-9-21(13-19)26-24-15-25(17(4)5)31-29(24)27(23-12-18(6)30-28(23)26)22-11-10-20(14-22)16(2)3/h8-12,15-17H,7,13-14H2,1-6H3
InChIKeyXQMKKOBNIPYULN-UHFFFAOYSA-N
MW444.71 g/mol
LogP10.04
Rot. Bonds5

About 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole

4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole (PubChem CID 145346990) has the molecular formula C29H32S2 and a molecular weight of 444.71 g/mol. Its IUPAC name is 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole
PubChem CID145346990
Molecular FormulaC29H32S2
Molecular Weight444.71 g/mol
Exact Mass444.19
IUPAC Name4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole
SMILESCCC1=CC=C(c2c3cc(C(C)C)sc3c(C3=CC=C(C(C)C)C3)c3cc(C)sc23)C1
InChIInChI=1S/C29H32S2/c1-7-19-8-9-21(13-19)26-24-15-25(17(4)5)31-29(24)27(23-12-18(6)30-28(23)26)22-11-10-20(14-22)16(2)3/h8-12,15-17H,7,13-14H2,1-6H3
InChIKeyXQMKKOBNIPYULN-UHFFFAOYSA-N
XLogP10.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole with MolForge

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Related Compounds

4,9,14-tri(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 90225313
4,6,7-trimethyl-2-propan-2-ylthieno[3,2-c]pyridine
CID 58519644
ethane;1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-propan-2-ylbenzene
CID 142940851
4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
CID 176856993
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
7-ethyl-2-propan-2-ylthieno[3,2-e][1]benzothiole
CID 144783026
1-ethyl-4-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)benzene
CID 142940805
4-tert-butyl-9,14-di(propan-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 155761804
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
N-[1-(5-methylthiophen-2-yl)ethyl]-6-propylpyrimidin-4-amine
CID 54953837
2-methyl-7-propan-2-ylthieno[3,2-c]pyridine
CID 169092155
trimethyl-[7-methyl-4,5-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiol-2-yl]stannane
CID 157481440

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole (CID 145346990) is 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole is CCC1=CC=C(c2c3cc(C(C)C)sc3c(C3=CC=C(C(C)C)C3)c3cc(C)sc23)C1.
What is the InChIKey of 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole?
The InChIKey is XQMKKOBNIPYULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32S2/c1-7-19-8-9-21(13-19)26-24-15-25(17(4)5)31-29(24)27(23-12-18(6)30-28(23)26)22-11-10-20(14-22)16(2)3/h8-12,15-17H,7,13-14H2,1-6H3.
What are the key properties of 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole?
4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole has a molecular weight of 444.71 g/mol, XLogP of 10.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylcyclopenta-1,3-dien-1-yl)-6-methyl-2-propan-2-yl-8-(4-propan-2-ylcyclopenta-1,3-dien-1-yl)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 145346990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).