4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde

C21H14N4OS — CID 54206320

IUPAC4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cc3ncnc(Nn4ccc5ccccc54)c3s2)cc1
InChIInChI=1S/C21H14N4OS/c26-12-14-5-7-16(8-6-14)19-11-17-20(27-19)21(23-13-22-17)24-25-10-9-15-3-1-2-4-18(15)25/h1-13H,(H,22,23,24)
InChIKeyPSSNUNIEKBRLCT-UHFFFAOYSA-N
MW370.44 g/mol
LogP5.00
Rot. Bonds4

About 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde

4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde (PubChem CID 54206320) has the molecular formula C21H14N4OS and a molecular weight of 370.44 g/mol. Its IUPAC name is 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
PubChem CID54206320
Molecular FormulaC21H14N4OS
Molecular Weight370.44 g/mol
Exact Mass370.09
IUPAC Name4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2cc3ncnc(Nn4ccc5ccccc54)c3s2)cc1
InChIInChI=1S/C21H14N4OS/c26-12-14-5-7-16(8-6-14)19-11-17-20(27-19)21(23-13-22-17)24-25-10-9-15-3-1-2-4-18(15)25/h1-13H,(H,22,23,24)
InChIKeyPSSNUNIEKBRLCT-UHFFFAOYSA-N
XLogP5.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The IUPAC name of 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde (CID 54206320) is 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde.
What is the SMILES notation for 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The canonical SMILES for 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde is O=Cc1ccc(-c2cc3ncnc(Nn4ccc5ccccc54)c3s2)cc1.
What is the InChIKey of 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
The InChIKey is PSSNUNIEKBRLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4OS/c26-12-14-5-7-16(8-6-14)19-11-17-20(27-19)21(23-13-22-17)24-25-10-9-15-3-1-2-4-18(15)25/h1-13H,(H,22,23,24).
What are the key properties of 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde?
4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde has a molecular weight of 370.44 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(indol-1-ylamino)thieno[3,2-d]pyrimidin-6-yl]benzaldehyde is sourced from PubChem (CID 54206320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).