2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole

C25H16S4 — CID 121420301

IUPAC2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCC=Cc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5cccs5)cc4sc32)s1
InChIInChI=1S/C25H16S4/c1-2-4-17-8-11-21(27-17)16-7-10-19-23(14-16)29-24-18-9-6-15(20-5-3-12-26-20)13-22(18)28-25(19)24/h2-14H,1H3
InChIKeyHBQVQCITSJVXMA-UHFFFAOYSA-N
MW444.67 g/mol
LogP9.76
Rot. Bonds3

About 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole

2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 121420301) has the molecular formula C25H16S4 and a molecular weight of 444.67 g/mol. Its IUPAC name is 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID121420301
Molecular FormulaC25H16S4
Molecular Weight444.67 g/mol
Exact Mass444.01
IUPAC Name2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCC=Cc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5cccs5)cc4sc32)s1
InChIInChI=1S/C25H16S4/c1-2-4-17-8-11-21(27-17)16-7-10-19-23(14-16)29-24-18-9-6-15(20-5-3-12-26-20)13-22(18)28-25(19)24/h2-14H,1H3
InChIKeyHBQVQCITSJVXMA-UHFFFAOYSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole (CID 121420301) is 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole is CC=Cc1ccc(-c2ccc3c(c2)sc2c4ccc(-c5cccs5)cc4sc32)s1.
What is the InChIKey of 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is HBQVQCITSJVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16S4/c1-2-4-17-8-11-21(27-17)16-7-10-19-23(14-16)29-24-18-9-6-15(20-5-3-12-26-20)13-22(18)28-25(19)24/h2-14H,1H3.
What are the key properties of 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole?
2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 444.67 g/mol, XLogP of 9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-prop-1-enylthiophen-2-yl)-7-thiophen-2-yl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 121420301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).