6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide

C28H27FN4O4S — CID 169229478

IUPAC6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCCN(CC)Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3F)sc2n1
InChIInChI=1S/C28H27FN4O4S/c1-3-33(4-2)16-20-7-5-18-14-25(38-28(18)31-20)27(35)32-22-15-19(8-9-21(22)29)30-26(34)17-6-10-23-24(13-17)37-12-11-36-23/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H,30,34)(H,32,35)
InChIKeyZVSDBMYBCPXYOX-UHFFFAOYSA-N
MW534.61 g/mol
LogP5.55
Rot. Bonds8

About 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide

6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 169229478) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID169229478
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCCN(CC)Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3F)sc2n1
InChIInChI=1S/C28H27FN4O4S/c1-3-33(4-2)16-20-7-5-18-14-25(38-28(18)31-20)27(35)32-22-15-19(8-9-21(22)29)30-26(34)17-6-10-23-24(13-17)37-12-11-36-23/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H,30,34)(H,32,35)
InChIKeyZVSDBMYBCPXYOX-UHFFFAOYSA-N
XLogP5.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 169229478) is 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide is CCN(CC)Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3F)sc2n1.
What is the InChIKey of 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZVSDBMYBCPXYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-3-33(4-2)16-20-7-5-18-14-25(38-28(18)31-20)27(35)32-22-15-19(8-9-21(22)29)30-26(34)17-6-10-23-24(13-17)37-12-11-36-23/h5-10,13-15H,3-4,11-12,16H2,1-2H3,(H,30,34)(H,32,35).
What are the key properties of 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide?
6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diethylaminomethyl)-N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 169229478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).