4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol

C40H30N4O2S2 — CID 157367270

IUPAC4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol
SMILESO=Cc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.OCc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H16N2OS.C20H14N2OS/c2*23-13-17-10-18-19(11-21-12-20(18)24-17)22-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,22-23H,13H2;1-13,22H
InChIKeyBJIIVZIRNVGFBZ-UHFFFAOYSA-N
MW662.84 g/mol
LogP10.72
Rot. Bonds8

About 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol

4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol (PubChem CID 157367270) has the molecular formula C40H30N4O2S2 and a molecular weight of 662.84 g/mol. Its IUPAC name is 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol.

Molecular Properties

Compound Name4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol
PubChem CID157367270
Molecular FormulaC40H30N4O2S2
Molecular Weight662.84 g/mol
Exact Mass662.18
IUPAC Name4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol
SMILESO=Cc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.OCc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1
InChIInChI=1S/C20H16N2OS.C20H14N2OS/c2*23-13-17-10-18-19(11-21-12-20(18)24-17)22-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,22-23H,13H2;1-13,22H
InChIKeyBJIIVZIRNVGFBZ-UHFFFAOYSA-N
XLogP10.72
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 510.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol?
The IUPAC name of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol (CID 157367270) is 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol.
What is the SMILES notation for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol?
The canonical SMILES for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol is O=Cc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.OCc1cc2c(Nc3ccc(-c4ccccc4)cc3)cncc2s1.
What is the InChIKey of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol?
The InChIKey is BJIIVZIRNVGFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS.C20H14N2OS/c2*23-13-17-10-18-19(11-21-12-20(18)24-17)22-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12,22-23H,13H2;1-13,22H.
What are the key properties of 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol?
4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol has a molecular weight of 662.84 g/mol, XLogP of 10.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylanilino)thieno[2,3-c]pyridine-2-carbaldehyde;[4-(4-phenylanilino)thieno[2,3-c]pyridin-2-yl]methanol is sourced from PubChem (CID 157367270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).