5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde

C21H18BrNO3S3 — CID 139258109

IUPAC5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
SMILESCCCCCCN1C(=O)c2c(-c3ccc(Br)s3)sc(-c3ccc(C=O)s3)c2C1=O
InChIInChI=1S/C21H18BrNO3S3/c1-2-3-4-5-10-23-20(25)16-17(21(23)26)19(14-8-9-15(22)28-14)29-18(16)13-7-6-12(11-24)27-13/h6-9,11H,2-5,10H2,1H3
InChIKeyNUBBYFYACOCRDW-UHFFFAOYSA-N
MW508.48 g/mol
LogP6.96
Rot. Bonds8

About 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde

5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde (PubChem CID 139258109) has the molecular formula C21H18BrNO3S3 and a molecular weight of 508.48 g/mol. Its IUPAC name is 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
PubChem CID139258109
Molecular FormulaC21H18BrNO3S3
Molecular Weight508.48 g/mol
Exact Mass506.96
IUPAC Name5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
SMILESCCCCCCN1C(=O)c2c(-c3ccc(Br)s3)sc(-c3ccc(C=O)s3)c2C1=O
InChIInChI=1S/C21H18BrNO3S3/c1-2-3-4-5-10-23-20(25)16-17(21(23)26)19(14-8-9-15(22)28-14)29-18(16)13-7-6-12(11-24)27-13/h6-9,11H,2-5,10H2,1H3
InChIKeyNUBBYFYACOCRDW-UHFFFAOYSA-N
XLogP6.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 71273443
5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
CID 102432668
17,23-bis(5-bromothiophen-2-yl)-4,11,20-trioctyl-15,20,25-triazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene-19,21-dione
CID 122216447
5-(7-bromo-10-hexylphenoxazin-3-yl)thiophene-2-carbaldehyde
CID 142714304
5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258102
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
(5Z)-3-decyl-5-[[5-[5-[(Z)-(3-decyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140958644
2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 44549418
10-(5-bromothiophen-2-yl)-5-heptadecan-9-yl-8-(5-methylthiophen-2-yl)-3-oxa-9-thia-5-azatricyclo[5.3.0.02,4]deca-1(10),7-dien-6-one
CID 123264677
5-[5-[2,5-bis[5-[methyl-bis(trimethylsilyloxy)silyl]pentyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde;5-[5-[4-(5-bromothiophen-2-yl)-2,5-bis[5-[methyl-bis(trimethylsilyloxy)silyl]pentyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 169424321
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
2,9-dibromo-6,13-dioctyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 71623604

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde (CID 139258109) is 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde is CCCCCCN1C(=O)c2c(-c3ccc(Br)s3)sc(-c3ccc(C=O)s3)c2C1=O.
What is the InChIKey of 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde?
The InChIKey is NUBBYFYACOCRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3S3/c1-2-3-4-5-10-23-20(25)16-17(21(23)26)19(14-8-9-15(22)28-14)29-18(16)13-7-6-12(11-24)27-13/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde?
5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde has a molecular weight of 508.48 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-bromothiophen-2-yl)-5-hexyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 139258109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).