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

C16H15NO2S — CID 3088223

IUPAC2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid
SMILESO=C(O)CNC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C16H15NO2S/c18-15(19)9-17-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16-17H,9-10H2,(H,18,19)
InChIKeyDONIJYREHKJBCU-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.06
Rot. Bonds3

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

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid (PubChem CID 3088223) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid
PubChem CID3088223
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid
SMILESO=C(O)CNC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C16H15NO2S/c18-15(19)9-17-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16-17H,9-10H2,(H,18,19)
InChIKeyDONIJYREHKJBCU-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Acetamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088225
Propanamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088226
Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester, hydrochloride
CID 3088241
L-Alanine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, ethyl ester, hydrochloride
CID 5748990
L-Alanine, N-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 5748992
1,2-Ethanediamine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, (Z)-2-butenedioate (1:2)
CID 6450703
Propanoic acid, 2-(6,11-dihydrodibenzo[b,e]thiepin-11-ylamino)-
CID 610898
Dibenzo[f,m][1,8,4,11]dithiadiazacyclotetradecine-8,17(9H,18H)-diacetic acid, 6,7,15,16-tetrahydro-
CID 374575
2-[[2-(2-Aminoacetyl)sulfanylphenyl]methylamino]acetic acid
CID 139212831
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 3088232
Ethyl (6,11-dihydrodibenzo[b,e]thiepin-11-ylamino)acetate
CID 3088242
ethyl (2S)-2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanoate
CID 6098437

Frequently Asked Questions

What is the IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid (CID 3088223) is 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid is O=C(O)CNC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid?
The InChIKey is DONIJYREHKJBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-15(19)9-17-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16-17H,9-10H2,(H,18,19).
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid?
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetic acid has a molecular weight of 285.37 g/mol, XLogP of 3.06, 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)acetic acid is sourced from PubChem (CID 3088223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).