N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide

C23H16N4O2S — CID 122508781

IUPACN-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide
SMILESO=C1CC(c2cccc(NC(=O)c3cnc4ccccc4c3)c2)=Nc2cscc2N1
InChIInChI=1S/C23H16N4O2S/c28-22-10-19(26-20-12-30-13-21(20)27-22)15-5-3-6-17(9-15)25-23(29)16-8-14-4-1-2-7-18(14)24-11-16/h1-9,11-13H,10H2,(H,25,29)(H,27,28)
InChIKeyWJAAPLOMQSGWOI-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.01
Rot. Bonds3

About N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide

N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide (PubChem CID 122508781) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide
PubChem CID122508781
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC NameN-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide
SMILESO=C1CC(c2cccc(NC(=O)c3cnc4ccccc4c3)c2)=Nc2cscc2N1
InChIInChI=1S/C23H16N4O2S/c28-22-10-19(26-20-12-30-13-21(20)27-22)15-5-3-6-17(9-15)25-23(29)16-8-14-4-1-2-7-18(14)24-11-16/h1-9,11-13H,10H2,(H,25,29)(H,27,28)
InChIKeyWJAAPLOMQSGWOI-UHFFFAOYSA-N
XLogP5.01
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide (CID 122508781) is N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide is O=C1CC(c2cccc(NC(=O)c3cnc4ccccc4c3)c2)=Nc2cscc2N1.
What is the InChIKey of N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide?
The InChIKey is WJAAPLOMQSGWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S/c28-22-10-19(26-20-12-30-13-21(20)27-22)15-5-3-6-17(9-15)25-23(29)16-8-14-4-1-2-7-18(14)24-11-16/h1-9,11-13H,10H2,(H,25,29)(H,27,28).
What are the key properties of N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide?
N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 122508781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).