3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol

C25H24N4OS — CID 18383007

IUPAC3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol
SMILESOCCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIInChI=1S/C25H24N4OS/c30-13-1-10-26-16-17-2-4-18(5-3-17)24-15-23-25(31-24)22(9-12-28-23)29-20-6-7-21-19(14-20)8-11-27-21/h2-9,11-12,14-15,26-27,30H,1,10,13,16H2,(H,28,29)
InChIKeyMDSJWBBQCSEPDO-UHFFFAOYSA-N
MW428.56 g/mol
LogP5.66
Rot. Bonds8

About 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol

3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol (PubChem CID 18383007) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol
PubChem CID18383007
Molecular FormulaC25H24N4OS
Molecular Weight428.56 g/mol
Exact Mass428.17
IUPAC Name3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol
SMILESOCCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIInChI=1S/C25H24N4OS/c30-13-1-10-26-16-17-2-4-18(5-3-17)24-15-23-25(31-24)22(9-12-28-23)29-20-6-7-21-19(14-20)8-11-27-21/h2-9,11-12,14-15,26-27,30H,1,10,13,16H2,(H,28,29)
InChIKeyMDSJWBBQCSEPDO-UHFFFAOYSA-N
XLogP5.66
TPSA72.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol?
The IUPAC name of 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol (CID 18383007) is 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol is OCCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1.
What is the InChIKey of 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol?
The InChIKey is MDSJWBBQCSEPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS/c30-13-1-10-26-16-17-2-4-18(5-3-17)24-15-23-25(31-24)22(9-12-28-23)29-20-6-7-21-19(14-20)8-11-27-21/h2-9,11-12,14-15,26-27,30H,1,10,13,16H2,(H,28,29).
What are the key properties of 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol?
3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol has a molecular weight of 428.56 g/mol, XLogP of 5.66, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]propan-1-ol is sourced from PubChem (CID 18383007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).