2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid

C15H17NO3S — CID 87294595

IUPAC2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid
SMILESCOC(=O)C1=Cc2cc(CC(=O)S)ccc2N(C)CC1
InChIInChI=1S/C15H17NO3S/c1-16-6-5-11(15(18)19-2)9-12-7-10(8-14(17)20)3-4-13(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyRKWFAWMGRWETOC-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.08
Rot. Bonds3

About 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid

2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid (PubChem CID 87294595) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid
PubChem CID87294595
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid
SMILESCOC(=O)C1=Cc2cc(CC(=O)S)ccc2N(C)CC1
InChIInChI=1S/C15H17NO3S/c1-16-6-5-11(15(18)19-2)9-12-7-10(8-14(17)20)3-4-13(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyRKWFAWMGRWETOC-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid?
The IUPAC name of 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid (CID 87294595) is 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid?
The canonical SMILES for 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid is COC(=O)C1=Cc2cc(CC(=O)S)ccc2N(C)CC1.
What is the InChIKey of 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid?
The InChIKey is RKWFAWMGRWETOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-16-6-5-11(15(18)19-2)9-12-7-10(8-14(17)20)3-4-13(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,20).
What are the key properties of 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid?
2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid has a molecular weight of 291.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyl-1-methyl-2,3-dihydro-1-benzazepin-7-yl)ethanethioic S-acid is sourced from PubChem (CID 87294595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).