N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide

C24H19FN4O2S — CID 137389114

IUPACN-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCc3cc(-c4ccn[nH]4)sc3-c3ccc(F)cc32)cc1
InChIInChI=1S/C24H19FN4O2S/c1-14(30)27-18-5-2-15(3-6-18)24(31)29-11-9-16-12-22(20-8-10-26-28-20)32-23(16)19-7-4-17(25)13-21(19)29/h2-8,10,12-13H,9,11H2,1H3,(H,26,28)(H,27,30)
InChIKeyPMYPTBXOTCAQPE-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.11
Rot. Bonds3

About N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide

N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide (PubChem CID 137389114) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide
PubChem CID137389114
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC NameN-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCc3cc(-c4ccn[nH]4)sc3-c3ccc(F)cc32)cc1
InChIInChI=1S/C24H19FN4O2S/c1-14(30)27-18-5-2-15(3-6-18)24(31)29-11-9-16-12-22(20-8-10-26-28-20)32-23(16)19-7-4-17(25)13-21(19)29/h2-8,10,12-13H,9,11H2,1H3,(H,26,28)(H,27,30)
InChIKeyPMYPTBXOTCAQPE-UHFFFAOYSA-N
XLogP5.11
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide (CID 137389114) is N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCc3cc(-c4ccn[nH]4)sc3-c3ccc(F)cc32)cc1.
What is the InChIKey of N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide?
The InChIKey is PMYPTBXOTCAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-14(30)27-18-5-2-15(3-6-18)24(31)29-11-9-16-12-22(20-8-10-26-28-20)32-23(16)19-7-4-17(25)13-21(19)29/h2-8,10,12-13H,9,11H2,1H3,(H,26,28)(H,27,30).
What are the key properties of N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide?
N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-fluoro-2-(1H-pyrazol-5-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]acetamide is sourced from PubChem (CID 137389114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).