2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid

C17H15NO3S — CID 29133106

IUPAC2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1S[C@@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C17H15NO3S/c19-16-15(10-9-11-5-1-3-7-13(11)18-16)22-14-8-4-2-6-12(14)17(20)21/h1-8,15H,9-10H2,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyDMYSJFHOULWIDY-OAHLLOKOSA-N
MW313.38 g/mol
LogP3.43
Rot. Bonds3

About 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid

2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid (PubChem CID 29133106) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
PubChem CID29133106
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1S[C@@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C17H15NO3S/c19-16-15(10-9-11-5-1-3-7-13(11)18-16)22-14-8-4-2-6-12(14)17(20)21/h1-8,15H,9-10H2,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyDMYSJFHOULWIDY-OAHLLOKOSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid with MolForge

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Related Compounds

3-(2-amino-5-methylphenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313700
3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313711
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(2S)-2-amino-3-methyl-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]butanoic acid
CID 106443162
(3S)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781967
(3R)-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 136781968
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39336777
2-[(2R)-5-oxopyrrolidin-2-yl]sulfanylbenzoic acid
CID 1479389
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfonyl]propanoic acid
CID 103313634

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid?
The IUPAC name of 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid (CID 29133106) is 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid?
The canonical SMILES for 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid is O=C(O)c1ccccc1S[C@@H]1CCc2ccccc2NC1=O.
What is the InChIKey of 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid?
The InChIKey is DMYSJFHOULWIDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-16-15(10-9-11-5-1-3-7-13(11)18-16)22-14-8-4-2-6-12(14)17(20)21/h1-8,15H,9-10H2,(H,18,19)(H,20,21)/t15-/m1/s1.
What are the key properties of 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid?
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 29133106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).