2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde

C26H24N4O2S3 — CID 122502659

IUPAC2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde
SMILESCCCn1c(C=O)cc2sc(-c3ccc(-c4cc5c(cc(OC)n5CCC)s4)c4nsnc34)cc21
InChIInChI=1S/C26H24N4O2S3/c1-4-8-29-15(14-31)10-22-18(29)11-20(33-22)16-6-7-17(26-25(16)27-35-28-26)21-12-19-23(34-21)13-24(32-3)30(19)9-5-2/h6-7,10-14H,4-5,8-9H2,1-3H3
InChIKeyBNCNWIBNKAITBQ-UHFFFAOYSA-N
MW520.71 g/mol
LogP7.70
Rot. Bonds8

About 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde

2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde (PubChem CID 122502659) has the molecular formula C26H24N4O2S3 and a molecular weight of 520.71 g/mol. Its IUPAC name is 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde
PubChem CID122502659
Molecular FormulaC26H24N4O2S3
Molecular Weight520.71 g/mol
Exact Mass520.11
IUPAC Name2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde
SMILESCCCn1c(C=O)cc2sc(-c3ccc(-c4cc5c(cc(OC)n5CCC)s4)c4nsnc34)cc21
InChIInChI=1S/C26H24N4O2S3/c1-4-8-29-15(14-31)10-22-18(29)11-20(33-22)16-6-7-17(26-25(16)27-35-28-26)21-12-19-23(34-21)13-24(32-3)30(19)9-5-2/h6-7,10-14H,4-5,8-9H2,1-3H3
InChIKeyBNCNWIBNKAITBQ-UHFFFAOYSA-N
XLogP7.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde?
The IUPAC name of 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde (CID 122502659) is 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde.
What is the SMILES notation for 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde?
The canonical SMILES for 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde is CCCn1c(C=O)cc2sc(-c3ccc(-c4cc5c(cc(OC)n5CCC)s4)c4nsnc34)cc21.
What is the InChIKey of 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde?
The InChIKey is BNCNWIBNKAITBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S3/c1-4-8-29-15(14-31)10-22-18(29)11-20(33-22)16-6-7-17(26-25(16)27-35-28-26)21-12-19-23(34-21)13-24(32-3)30(19)9-5-2/h6-7,10-14H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde?
2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde has a molecular weight of 520.71 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxy-4-propylthieno[3,2-b]pyrrol-2-yl)-2,1,3-benzothiadiazol-7-yl]-4-propylthieno[3,2-b]pyrrole-5-carbaldehyde is sourced from PubChem (CID 122502659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).