N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide

C33H28FN3O3S — CID 24983418

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3F)c2s1
InChIInChI=1S/C33H28FN3O3S/c1-3-37(4-2)20-8-11-27-22-29-32(41-27)31(18-19-35-29)40-30-17-14-24(21-28(30)34)36-33(38)23-12-15-26(16-13-23)39-25-9-6-5-7-10-25/h5-7,9-10,12-19,21-22H,3-4,20H2,1-2H3,(H,36,38)
InChIKeySIKNATNJXBGGQZ-UHFFFAOYSA-N
MW565.67 g/mol
LogP7.97
Rot. Bonds9

About N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide (PubChem CID 24983418) has the molecular formula C33H28FN3O3S and a molecular weight of 565.67 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide
PubChem CID24983418
Molecular FormulaC33H28FN3O3S
Molecular Weight565.67 g/mol
Exact Mass565.18
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3F)c2s1
InChIInChI=1S/C33H28FN3O3S/c1-3-37(4-2)20-8-11-27-22-29-32(41-27)31(18-19-35-29)40-30-17-14-24(21-28(30)34)36-33(38)23-12-15-26(16-13-23)39-25-9-6-5-7-10-25/h5-7,9-10,12-19,21-22H,3-4,20H2,1-2H3,(H,36,38)
InChIKeySIKNATNJXBGGQZ-UHFFFAOYSA-N
XLogP7.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide (CID 24983418) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3F)c2s1.
What is the InChIKey of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide?
The InChIKey is SIKNATNJXBGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O3S/c1-3-37(4-2)20-8-11-27-22-29-32(41-27)31(18-19-35-29)40-30-17-14-24(21-28(30)34)36-33(38)23-12-15-26(16-13-23)39-25-9-6-5-7-10-25/h5-7,9-10,12-19,21-22H,3-4,20H2,1-2H3,(H,36,38).
What are the key properties of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide has a molecular weight of 565.67 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenoxybenzamide is sourced from PubChem (CID 24983418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).