5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole

C25H38BrNS2 — CID 141250293

IUPAC5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole
SMILESCCCCCCCCCCCCCc1c(C2=CC(C)(C)CN2)sc2c(Br)csc12
InChIInChI=1S/C25H38BrNS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22(21-16-25(2,3)18-27-21)29-24-20(26)17-28-23(19)24/h16-17,27H,4-15,18H2,1-3H3
InChIKeyUREHVZXPBRMDKB-UHFFFAOYSA-N
MW496.62 g/mol
LogP9.55
Rot. Bonds13

About 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole

5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole (PubChem CID 141250293) has the molecular formula C25H38BrNS2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole.

Molecular Properties

Compound Name5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole
PubChem CID141250293
Molecular FormulaC25H38BrNS2
Molecular Weight496.62 g/mol
Exact Mass495.16
IUPAC Name5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole
SMILESCCCCCCCCCCCCCc1c(C2=CC(C)(C)CN2)sc2c(Br)csc12
InChIInChI=1S/C25H38BrNS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22(21-16-25(2,3)18-27-21)29-24-20(26)17-28-23(19)24/h16-17,27H,4-15,18H2,1-3H3
InChIKeyUREHVZXPBRMDKB-UHFFFAOYSA-N
XLogP9.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole with MolForge

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Related Compounds

ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate
CID 67088942
5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene
CID 102215344
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
2,5-dibromo-3,4-didecylthiophene
CID 59856343
6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene
CID 176591771
4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene
CID 150204188
2-heptyl-3,4-dimethylthiophene
CID 142681632
5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
CID 68810648
8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 102469841
1-bromo-3,4-dimethyl-2-octylbenzene
CID 174984936
2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
CID 101202538

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole?
The IUPAC name of 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole (CID 141250293) is 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole.
What is the SMILES notation for 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole?
The canonical SMILES for 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole is CCCCCCCCCCCCCc1c(C2=CC(C)(C)CN2)sc2c(Br)csc12.
What is the InChIKey of 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole?
The InChIKey is UREHVZXPBRMDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38BrNS2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22(21-16-25(2,3)18-27-21)29-24-20(26)17-28-23(19)24/h16-17,27H,4-15,18H2,1-3H3.
What are the key properties of 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole?
5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole has a molecular weight of 496.62 g/mol, XLogP of 9.55, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-6-tridecylthieno[3,2-b]thiophen-5-yl)-3,3-dimethyl-1,2-dihydropyrrole is sourced from PubChem (CID 141250293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).