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

C17H18N2OS — CID 3088226

IUPAC2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide
SMILESCC(NC1c2ccccc2CSc2ccccc21)C(N)=O
InChIInChI=1S/C17H18N2OS/c1-11(17(18)20)19-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,19H,10H2,1H3,(H2,18,20)
InChIKeyKECYVVXOYVPSJP-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.85
Rot. Bonds3

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

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide (PubChem CID 3088226) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide
PubChem CID3088226
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide
SMILESCC(NC1c2ccccc2CSc2ccccc21)C(N)=O
InChIInChI=1S/C17H18N2OS/c1-11(17(18)20)19-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,19H,10H2,1H3,(H2,18,20)
InChIKeyKECYVVXOYVPSJP-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.85
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
2-methyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781893
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
2-methyl-N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782794
2-methyl-N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782998
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

Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide (CID 3088226) is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide is CC(NC1c2ccccc2CSc2ccccc21)C(N)=O.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide?
The InChIKey is KECYVVXOYVPSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11(17(18)20)19-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,19H,10H2,1H3,(H2,18,20).
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide?
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide has a molecular weight of 298.41 g/mol, XLogP of 2.85, 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)propanamide is sourced from PubChem (CID 3088226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).