2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid

C16H15NO2S — CID 826748

IUPAC2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1c2ccccc2CSc2ccccc21
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)/t16-/m1/s1
InChIKeyDONIJYREHKJBCU-MRXNPFEDSA-N
MW285.37 g/mol
LogP3.06
Rot. Bonds3

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

2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid (PubChem CID 826748) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
PubChem CID826748
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
SMILESO=C(O)CN[C@@H]1c2ccccc2CSc2ccccc21
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)/t16-/m1/s1
InChIKeyDONIJYREHKJBCU-MRXNPFEDSA-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

Analyze 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
CID 21153532
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 3088239
2-phenylethyl N-[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]carbamate
CID 1032697
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid;hydrochloride
CID 22976313
2-[[5-chloro-6-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylcarbamothioyl)hydrazinyl]pyridine-3-carbonyl]-methylamino]acetic acid
CID 87715692
(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
CID 827066
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
(11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
CID 1032803

Frequently Asked Questions

What is the IUPAC name of 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid?
The IUPAC name of 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid (CID 826748) is 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid?
The canonical SMILES for 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid is O=C(O)CN[C@@H]1c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid?
The InChIKey is DONIJYREHKJBCU-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid?
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]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-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid is sourced from PubChem (CID 826748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).