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

C27H25FN4O2S — CID 24983458

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-pyridin-3-ylacetamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)Cc4cccnc4)cc3F)c2s1
InChIInChI=1S/C27H25FN4O2S/c1-3-32(4-2)14-6-8-21-17-23-27(35-21)25(11-13-30-23)34-24-10-9-20(16-22(24)28)31-26(33)15-19-7-5-12-29-18-19/h5,7,9-13,16-18H,3-4,14-15H2,1-2H3,(H,31,33)
InChIKeyNFIZMNSBOYKYRV-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.50
Rot. Bonds8

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

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-pyridin-3-ylacetamide (PubChem CID 24983458) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 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-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-pyridin-3-ylacetamide
PubChem CID24983458
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-pyridin-3-ylacetamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)Cc4cccnc4)cc3F)c2s1
InChIInChI=1S/C27H25FN4O2S/c1-3-32(4-2)14-6-8-21-17-23-27(35-21)25(11-13-30-23)34-24-10-9-20(16-22(24)28)31-26(33)15-19-7-5-12-29-18-19/h5,7,9-13,16-18H,3-4,14-15H2,1-2H3,(H,31,33)
InChIKeyNFIZMNSBOYKYRV-UHFFFAOYSA-N
XLogP5.50
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.50
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]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-pyridin-3-ylacetamide (CID 24983458) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-pyridin-3-ylacetamide.
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-pyridin-3-ylacetamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-pyridin-3-ylacetamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)Cc4cccnc4)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-pyridin-3-ylacetamide?
The InChIKey is NFIZMNSBOYKYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-3-32(4-2)14-6-8-21-17-23-27(35-21)25(11-13-30-23)34-24-10-9-20(16-22(24)28)31-26(33)15-19-7-5-12-29-18-19/h5,7,9-13,16-18H,3-4,14-15H2,1-2H3,(H,31,33).
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-pyridin-3-ylacetamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-2-pyridin-3-ylacetamide has a molecular weight of 488.59 g/mol, XLogP of 5.50, 8 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]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 24983458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).