2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole

C26H14S4 — CID 143769804

IUPAC2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole
SMILESc1cc2c(ccc3sc(-c4ccc(-c5cc6c(ccc7sccc76)s5)cc4)cc32)s1
InChIInChI=1S/C26H14S4/c1-2-16(26-14-20-18-10-12-28-22(18)6-8-24(20)30-26)4-3-15(1)25-13-19-17-9-11-27-21(17)5-7-23(19)29-25/h1-14H
InChIKeyCBSBXOLDNMJIPW-UHFFFAOYSA-N
MW454.67 g/mol
LogP9.88
Rot. Bonds2

About 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole

2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole (PubChem CID 143769804) has the molecular formula C26H14S4 and a molecular weight of 454.67 g/mol. Its IUPAC name is 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole.

Molecular Properties

Compound Name2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole
PubChem CID143769804
Molecular FormulaC26H14S4
Molecular Weight454.67 g/mol
Exact Mass454.00
IUPAC Name2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole
SMILESc1cc2c(ccc3sc(-c4ccc(-c5cc6c(ccc7sccc76)s5)cc4)cc32)s1
InChIInChI=1S/C26H14S4/c1-2-16(26-14-20-18-10-12-28-22(18)6-8-24(20)30-26)4-3-15(1)25-13-19-17-9-11-27-21(17)5-7-23(19)29-25/h1-14H
InChIKeyCBSBXOLDNMJIPW-UHFFFAOYSA-N
XLogP9.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

thieno[3,2-e][1]benzothiole-2-carbonitrile
CID 102479264
7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
CID 143769806
7-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411635
7-ethyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411414
2-[(E)-2-thiophen-2-ylethenyl]thieno[3,2-e][1]benzothiole
CID 12964104
2,7-bis[4-(1-benzothiophen-5-yl)phenyl]-[1]benzothiolo[6,5-f][1]benzothiole
CID 167099920
2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole
CID 101335692
2-(4-thieno[2,3-b][1]benzothiol-2-ylphenyl)thieno[2,3-b][1]benzothiole
CID 102139033
5-(4-methoxyphenyl)thieno[3,2-b]thiophene
CID 135070727
7-nonyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410769
2-(4-methoxyphenyl)thieno[3,2-e][1]benzothiole-7-carbaldehyde
CID 102590208
8-bromobenzo[e][1]benzothiole
CID 821946

Frequently Asked Questions

What is the IUPAC name of 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole?
The IUPAC name of 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole (CID 143769804) is 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole.
What is the SMILES notation for 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole?
The canonical SMILES for 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole is c1cc2c(ccc3sc(-c4ccc(-c5cc6c(ccc7sccc76)s5)cc4)cc32)s1.
What is the InChIKey of 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole?
The InChIKey is CBSBXOLDNMJIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14S4/c1-2-16(26-14-20-18-10-12-28-22(18)6-8-24(20)30-26)4-3-15(1)25-13-19-17-9-11-27-21(17)5-7-23(19)29-25/h1-14H.
What are the key properties of 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole?
2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole has a molecular weight of 454.67 g/mol, XLogP of 9.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole is sourced from PubChem (CID 143769804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).