2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide

C33H44N2OS — CID 67423270

IUPAC2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide
SMILESCC1C2CCC3C4CC=C5CC(N(C)C(=O)Cc6csc7ccccc67)CCC5(C)C4CCC32CN1C
InChIInChI=1S/C33H44N2OS/c1-21-27-11-12-29-26-10-9-23-18-24(13-15-32(23,2)28(26)14-16-33(27,29)20-34(21)3)35(4)31(36)17-22-19-37-30-8-6-5-7-25(22)30/h5-9,19,21,24,26-29H,10-18,20H2,1-4H3
InChIKeyFGMBWHURRVVGPA-UHFFFAOYSA-N
MW516.80 g/mol
LogP7.16
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide

2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide (PubChem CID 67423270) has the molecular formula C33H44N2OS and a molecular weight of 516.80 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide
PubChem CID67423270
Molecular FormulaC33H44N2OS
Molecular Weight516.80 g/mol
Exact Mass516.32
IUPAC Name2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide
SMILESCC1C2CCC3C4CC=C5CC(N(C)C(=O)Cc6csc7ccccc67)CCC5(C)C4CCC32CN1C
InChIInChI=1S/C33H44N2OS/c1-21-27-11-12-29-26-10-9-23-18-24(13-15-32(23,2)28(26)14-16-33(27,29)20-34(21)3)35(4)31(36)17-22-19-37-30-8-6-5-7-25(22)30/h5-9,19,21,24,26-29H,10-18,20H2,1-4H3
InChIKeyFGMBWHURRVVGPA-UHFFFAOYSA-N
XLogP7.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide with MolForge

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Related Compounds

N-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide
CID 67423020
N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284
2-indol-1-yl-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]acetamide
CID 11569589
(2R)-N-methyl-2-phenyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 71121280
4-chloro-N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]benzamide
CID 11540263
(2R)-2-amino-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11496839
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
N-methyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]-1,2-oxazole-5-carboxamide
CID 11510429
3-hydroxypropyl N-methyl-N-[(1R,2S,5S,6S,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
CID 59678794
(2R)-2-acetamido-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11555566
[(2S)-1-[methyl-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]-1-oxo-3-phenylpropan-2-yl] acetate
CID 11562822
(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide
CID 11496226

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide (CID 67423270) is 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide is CC1C2CCC3C4CC=C5CC(N(C)C(=O)Cc6csc7ccccc67)CCC5(C)C4CCC32CN1C.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide?
The InChIKey is FGMBWHURRVVGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2OS/c1-21-27-11-12-29-26-10-9-23-18-24(13-15-32(23,2)28(26)14-16-33(27,29)20-34(21)3)35(4)31(36)17-22-19-37-30-8-6-5-7-25(22)30/h5-9,19,21,24,26-29H,10-18,20H2,1-4H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide?
2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide has a molecular weight of 516.80 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)acetamide is sourced from PubChem (CID 67423270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).