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

C29H27FN4O3S — CID 24983406

IUPAC4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(NC(C)=O)cc4)cc3F)c2s1
InChIInChI=1S/C29H27FN4O3S/c1-4-34(5-2)16-6-7-23-18-25-28(38-23)27(14-15-31-25)37-26-13-12-22(17-24(26)30)33-29(36)20-8-10-21(11-9-20)32-19(3)35/h8-15,17-18H,4-5,16H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyXHEWLHAXIQSURM-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.13
Rot. Bonds8

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

4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide (PubChem CID 24983406) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
PubChem CID24983406
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(NC(C)=O)cc4)cc3F)c2s1
InChIInChI=1S/C29H27FN4O3S/c1-4-34(5-2)16-6-7-23-18-25-28(38-23)27(14-15-31-25)37-26-13-12-22(17-24(26)30)33-29(36)20-8-10-21(11-9-20)32-19(3)35/h8-15,17-18H,4-5,16H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyXHEWLHAXIQSURM-UHFFFAOYSA-N
XLogP6.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
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 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide?
The IUPAC name of 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide (CID 24983406) is 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide?
The canonical SMILES for 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(NC(C)=O)cc4)cc3F)c2s1.
What is the InChIKey of 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide?
The InChIKey is XHEWLHAXIQSURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-4-34(5-2)16-6-7-23-18-25-28(38-23)27(14-15-31-25)37-26-13-12-22(17-24(26)30)33-29(36)20-8-10-21(11-9-20)32-19(3)35/h8-15,17-18H,4-5,16H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide?
4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide has a molecular weight of 530.63 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide is sourced from PubChem (CID 24983406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).