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

C33H28FN3O2S — CID 24983456

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3F)c2s1
InChIInChI=1S/C33H28FN3O2S/c1-3-37(4-2)20-8-11-27-22-29-32(40-27)31(18-19-35-29)39-30-17-16-26(21-28(30)34)36-33(38)25-14-12-24(13-15-25)23-9-6-5-7-10-23/h5-7,9-10,12-19,21-22H,3-4,20H2,1-2H3,(H,36,38)
InChIKeyPYVCQOZUKKVXNE-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.84
Rot. Bonds8

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

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide (PubChem CID 24983456) has the molecular formula C33H28FN3O2S and a molecular weight of 549.67 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-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide
PubChem CID24983456
Molecular FormulaC33H28FN3O2S
Molecular Weight549.67 g/mol
Exact Mass549.19
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3F)c2s1
InChIInChI=1S/C33H28FN3O2S/c1-3-37(4-2)20-8-11-27-22-29-32(40-27)31(18-19-35-29)39-30-17-16-26(21-28(30)34)36-33(38)25-14-12-24(13-15-25)23-9-6-5-7-10-23/h5-7,9-10,12-19,21-22H,3-4,20H2,1-2H3,(H,36,38)
InChIKeyPYVCQOZUKKVXNE-UHFFFAOYSA-N
XLogP7.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.84
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]-4-phenylbenzamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide (CID 24983456) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide.
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-phenylbenzamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(-c5ccccc5)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-phenylbenzamide?
The InChIKey is PYVCQOZUKKVXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O2S/c1-3-37(4-2)20-8-11-27-22-29-32(40-27)31(18-19-35-29)39-30-17-16-26(21-28(30)34)36-33(38)25-14-12-24(13-15-25)23-9-6-5-7-10-23/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-phenylbenzamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-phenylbenzamide has a molecular weight of 549.67 g/mol, XLogP of 7.84, 8 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]-4-phenylbenzamide is sourced from PubChem (CID 24983456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).