2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide

C16H16N2OS — CID 3088225

IUPAC2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide
SMILESNC(=O)CNC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C16H16N2OS/c17-15(19)9-18-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16,18H,9-10H2,(H2,17,19)
InChIKeyPOCCBPIVRYEOSQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.46
Rot. Bonds3

About 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide (PubChem CID 3088225) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide
PubChem CID3088225
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide
SMILESNC(=O)CNC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C16H16N2OS/c17-15(19)9-18-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16,18H,9-10H2,(H2,17,19)
InChIKeyPOCCBPIVRYEOSQ-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 3088223
N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782791
N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782792
N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)thio]acetamide
CID 881507
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-cyclohexylpiperazin-1-yl)butanamide
CID 14879755
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
CID 14879761
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide
CID 14879764
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(2-phenylethyl)piperazin-1-yl]butanamide
CID 14879767
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]butanamide
CID 14879795
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]butanamide
CID 14879798

Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide (CID 3088225) is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide is NC(=O)CNC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide?
The InChIKey is POCCBPIVRYEOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c17-15(19)9-18-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16,18H,9-10H2,(H2,17,19).
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide?
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide has a molecular weight of 284.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide is sourced from PubChem (CID 3088225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).