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

C28H27FN4O2S — CID 24983436

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)CCc4cccnc4)cc3F)c2s1
InChIInChI=1S/C28H27FN4O2S/c1-3-33(4-2)16-6-8-22-18-24-28(36-22)26(13-15-31-24)35-25-11-10-21(17-23(25)29)32-27(34)12-9-20-7-5-14-30-19-20/h5,7,10-11,13-15,17-19H,3-4,9,12,16H2,1-2H3,(H,32,34)
InChIKeySWZXVQFHDRAMPP-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.89
Rot. Bonds9

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

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide (PubChem CID 24983436) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide
PubChem CID24983436
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)CCc4cccnc4)cc3F)c2s1
InChIInChI=1S/C28H27FN4O2S/c1-3-33(4-2)16-6-8-22-18-24-28(36-22)26(13-15-31-24)35-25-11-10-21(17-23(25)29)32-27(34)12-9-20-7-5-14-30-19-20/h5,7,10-11,13-15,17-19H,3-4,9,12,16H2,1-2H3,(H,32,34)
InChIKeySWZXVQFHDRAMPP-UHFFFAOYSA-N
XLogP5.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.89
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]-3-pyridin-3-ylpropanamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide (CID 24983436) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)CCc4cccnc4)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]-3-pyridin-3-ylpropanamide?
The InChIKey is SWZXVQFHDRAMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-3-33(4-2)16-6-8-22-18-24-28(36-22)26(13-15-31-24)35-25-11-10-21(17-23(25)29)32-27(34)12-9-20-7-5-14-30-19-20/h5,7,10-11,13-15,17-19H,3-4,9,12,16H2,1-2H3,(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]-3-pyridin-3-ylpropanamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-pyridin-3-ylpropanamide has a molecular weight of 502.62 g/mol, XLogP of 5.89, 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]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 24983436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).