5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde

C24H31BrO2S3 — CID 153498408

IUPAC5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCc1cc(Br)c(C(O)c2cc3sc(C=O)cc3s2)s1
InChIInChI=1S/C24H31BrO2S3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-19(25)24(29-17)23(27)22-15-21-20(30-22)14-18(16-26)28-21/h13-16,23,27H,2-12H2,1H3
InChIKeyYRTAGCZDOKWKKS-UHFFFAOYSA-N
MW527.62 g/mol
LogP9.14
Rot. Bonds14

About 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde

5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde (PubChem CID 153498408) has the molecular formula C24H31BrO2S3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde
PubChem CID153498408
Molecular FormulaC24H31BrO2S3
Molecular Weight527.62 g/mol
Exact Mass526.07
IUPAC Name5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCc1cc(Br)c(C(O)c2cc3sc(C=O)cc3s2)s1
InChIInChI=1S/C24H31BrO2S3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-19(25)24(29-17)23(27)22-15-21-20(30-22)14-18(16-26)28-21/h13-16,23,27H,2-12H2,1H3
InChIKeyYRTAGCZDOKWKKS-UHFFFAOYSA-N
XLogP9.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-hexylthieno[3,2-b]thiophene
CID 141281764
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
2-heptyl-5-hexan-2-ylthieno[3,2-b]thiophene
CID 173421142
4-bromo-2-octylthieno[2,3-c]thiophene-6-carbaldehyde
CID 133083193
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
5-[5-[5-[5-[3-[5-[5-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]propyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 11528219
4,6-dibromo-2-dodecylthieno[2,3-c]thiophene
CID 67499277
(2-bromo-5-hexylthiophen-3-yl)methanamine
CID 114748653
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
6-butyl-1-benzothiophene-2-carbaldehyde
CID 118228972
1-(4,5-dibromothiophen-2-yl)heptan-1-ol
CID 114753442
1-(4,5-dibromothiophen-2-yl)octan-1-ol
CID 80535373

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde?
The IUPAC name of 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde (CID 153498408) is 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde is CCCCCCCCCCCCc1cc(Br)c(C(O)c2cc3sc(C=O)cc3s2)s1.
What is the InChIKey of 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde?
The InChIKey is YRTAGCZDOKWKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrO2S3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-19(25)24(29-17)23(27)22-15-21-20(30-22)14-18(16-26)28-21/h13-16,23,27H,2-12H2,1H3.
What are the key properties of 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde?
5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde has a molecular weight of 527.62 g/mol, XLogP of 9.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-dodecylthiophen-2-yl)-hydroxymethyl]thieno[3,2-b]thiophene-2-carbaldehyde is sourced from PubChem (CID 153498408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).