1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone

C27H28N2O2S — CID 57287439

IUPAC1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)c2ccc3sc(N)c(C4=CCN5CCCCC5CC4)c3c2)c1
InChIInChI=1S/C27H28N2O2S/c1-17(30)19-5-4-6-20(15-19)26(31)21-9-11-24-23(16-21)25(27(28)32-24)18-8-10-22-7-2-3-13-29(22)14-12-18/h4-6,9,11-12,15-16,22H,2-3,7-8,10,13-14,28H2,1H3
InChIKeyUMZRBVSYUSEYLO-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.95
Rot. Bonds4

About 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone

1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone (PubChem CID 57287439) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone
PubChem CID57287439
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C(=O)c2ccc3sc(N)c(C4=CCN5CCCCC5CC4)c3c2)c1
InChIInChI=1S/C27H28N2O2S/c1-17(30)19-5-4-6-20(15-19)26(31)21-9-11-24-23(16-21)25(27(28)32-24)18-8-10-22-7-2-3-13-29(22)14-12-18/h4-6,9,11-12,15-16,22H,2-3,7-8,10,13-14,28H2,1H3
InChIKeyUMZRBVSYUSEYLO-UHFFFAOYSA-N
XLogP5.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone with MolForge

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Related Compounds

butyl 5-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-5-oxopentanoate
CID 57094300
1-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]butan-1-one;decanedioic acid
CID 67674639
N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-2,2-dimethylpropanamide
CID 67675650
N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide
CID 67676211
[3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-1H-indol-5-yl]-phenylmethanone
CID 20585154
[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-2-amino-1-benzofuran-5-yl]-cyclooctylmethanone
CID 67669128
N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzofuran-5-yl]furan-3-carboxamide
CID 67675628
1-[4-[(1-cyclohexylpiperidin-4-ylidene)-phenylmethyl]phenyl]ethanone
CID 23383773
1-[3-[5-(4-cyclopentylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]phenyl]ethanone
CID 59338641
1-[3-[4-[(3R)-3-hydroxypiperidin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 95714528
1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenyl]ethanone
CID 45482773
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone (CID 57287439) is 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone is CC(=O)c1cccc(C(=O)c2ccc3sc(N)c(C4=CCN5CCCCC5CC4)c3c2)c1.
What is the InChIKey of 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone?
The InChIKey is UMZRBVSYUSEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-17(30)19-5-4-6-20(15-19)26(31)21-9-11-24-23(16-21)25(27(28)32-24)18-8-10-22-7-2-3-13-29(22)14-12-18/h4-6,9,11-12,15-16,22H,2-3,7-8,10,13-14,28H2,1H3.
What are the key properties of 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone?
1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone has a molecular weight of 444.60 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophene-5-carbonyl]phenyl]ethanone is sourced from PubChem (CID 57287439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).