butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide

C22H25ClN2O5S — CID 66707255

IUPACbutanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1c(Cl)ccc2c1CCNCC2)Nc1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19ClN2OS.C4H6O4/c19-16-7-6-13-8-10-20-11-9-15(13)18(16)23-12-17(22)21-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,20H,8-12H2,(H,21,22);1-2H2,(H,5,6)(H,7,8)
InChIKeyPFZKBNUJPITDSF-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.69
Rot. Bonds7

About butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide

butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide (PubChem CID 66707255) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Namebutanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide
PubChem CID66707255
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Namebutanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1c(Cl)ccc2c1CCNCC2)Nc1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H19ClN2OS.C4H6O4/c19-16-7-6-13-8-10-20-11-9-15(13)18(16)23-12-17(22)21-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,20H,8-12H2,(H,21,22);1-2H2,(H,5,6)(H,7,8)
InChIKeyPFZKBNUJPITDSF-UHFFFAOYSA-N
XLogP3.69
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide?
The IUPAC name of butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide (CID 66707255) is butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide.
What is the SMILES notation for butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide?
The canonical SMILES for butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide is O=C(CSc1c(Cl)ccc2c1CCNCC2)Nc1ccccc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide?
The InChIKey is PFZKBNUJPITDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2OS.C4H6O4/c19-16-7-6-13-8-10-20-11-9-15(13)18(16)23-12-17(22)21-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,20H,8-12H2,(H,21,22);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide?
butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide has a molecular weight of 464.97 g/mol, XLogP of 3.69, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 66707255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).