N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide

C27H22F3N3O2S — CID 24983366

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c2s1
InChIInChI=1S/C27H22F3N3O2S/c1-3-33(4-2)14-6-7-18-16-22-26(36-18)24(12-13-31-22)35-23-11-10-17(15-21(23)30)32-27(34)25-19(28)8-5-9-20(25)29/h5,8-13,15-16H,3-4,14H2,1-2H3,(H,32,34)
InChIKeyAJWXENDHXKGMQY-UHFFFAOYSA-N
MW509.55 g/mol
LogP6.45
Rot. Bonds7

About N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide (PubChem CID 24983366) has the molecular formula C27H22F3N3O2S and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide
PubChem CID24983366
Molecular FormulaC27H22F3N3O2S
Molecular Weight509.55 g/mol
Exact Mass509.14
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c2s1
InChIInChI=1S/C27H22F3N3O2S/c1-3-33(4-2)14-6-7-18-16-22-26(36-18)24(12-13-31-22)35-23-11-10-17(15-21(23)30)32-27(34)25-19(28)8-5-9-20(25)29/h5,8-13,15-16H,3-4,14H2,1-2H3,(H,32,34)
InChIKeyAJWXENDHXKGMQY-UHFFFAOYSA-N
XLogP6.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide (CID 24983366) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4c(F)cccc4F)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]-2,6-difluorobenzamide?
The InChIKey is AJWXENDHXKGMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2S/c1-3-33(4-2)14-6-7-18-16-22-26(36-18)24(12-13-31-22)35-23-11-10-17(15-21(23)30)32-27(34)25-19(28)8-5-9-20(25)29/h5,8-13,15-16H,3-4,14H2,1-2H3,(H,32,34).
What are the key properties of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide has a molecular weight of 509.55 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2,6-difluorobenzamide is sourced from PubChem (CID 24983366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).