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

C17H16ClNOS — CID 107030694

IUPAC(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCc2ccccc2CC1
InChIInChI=1S/C17H16ClNOS/c18-16-6-5-14(21)11-15(16)17(20)19-9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11,21H,7-10H2
InChIKeyFQAVDZHFKUOSEO-UHFFFAOYSA-N
MW317.84 g/mol
LogP3.87
Rot. Bonds1

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

(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 107030694) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID107030694
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(c1cc(S)ccc1Cl)N1CCc2ccccc2CC1
InChIInChI=1S/C17H16ClNOS/c18-16-6-5-14(21)11-15(16)17(20)19-9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11,21H,7-10H2
InChIKeyFQAVDZHFKUOSEO-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
(2-methyl-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030704
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 107023233
(2-chloro-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024682
(2-chloro-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029313
(4-tert-butylpiperidin-1-yl)-(2-chloro-5-sulfanylphenyl)methanone
CID 107027866
2-[1-(2-chloro-5-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 107026185
(2-chloro-5-sulfanylphenyl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 107037112
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
(2-chloro-5-sulfanylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107024550
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 107030694) is (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is O=C(c1cc(S)ccc1Cl)N1CCc2ccccc2CC1.
What is the InChIKey of (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is FQAVDZHFKUOSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c18-16-6-5-14(21)11-15(16)17(20)19-9-7-12-3-1-2-4-13(12)8-10-19/h1-6,11,21H,7-10H2.
What are the key properties of (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 317.84 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 107030694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).