(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C15H15NOS2 — CID 107031393

IUPAC(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1cc(S)cs1)N1CCCCc2ccccc21
InChIInChI=1S/C15H15NOS2/c17-15(14-9-12(18)10-19-14)16-8-4-3-6-11-5-1-2-7-13(11)16/h1-2,5,7,9-10,18H,3-4,6,8H2
InChIKeyAPCCOMPFNJORNN-UHFFFAOYSA-N
MW289.43 g/mol
LogP4.02
Rot. Bonds1

About (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 107031393) has the molecular formula C15H15NOS2 and a molecular weight of 289.43 g/mol. Its IUPAC name is (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID107031393
Molecular FormulaC15H15NOS2
Molecular Weight289.43 g/mol
Exact Mass289.06
IUPAC Name(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1cc(S)cs1)N1CCCCc2ccccc21
InChIInChI=1S/C15H15NOS2/c17-15(14-9-12(18)10-19-14)16-8-4-3-6-11-5-1-2-7-13(11)16/h1-2,5,7,9-10,18H,3-4,6,8H2
InChIKeyAPCCOMPFNJORNN-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-5-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031389
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107723234
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
(4-bromo-2-sulfanylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 107021560
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
3,4-dihydro-2H-quinolin-1-yl-(2,5-dihydroxyphenyl)methanone
CID 103891274
3,4-dihydro-2H-quinolin-1-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107021556
2,3-dimethyl-4-oxo-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)but-2-enoic acid
CID 77069929
(2-chloro-5-fluoro-3-pyridinyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 103893098
2-(3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyridin-4-one
CID 110857132

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 107031393) is (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1cc(S)cs1)N1CCCCc2ccccc21.
What is the InChIKey of (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is APCCOMPFNJORNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS2/c17-15(14-9-12(18)10-19-14)16-8-4-3-6-11-5-1-2-7-13(11)16/h1-2,5,7,9-10,18H,3-4,6,8H2.
What are the key properties of (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 289.43 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylthiophen-2-yl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 107031393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).