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

C23H26ClNO5S — CID 158307396

IUPACbutanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one
SMILESO=C(CSc1c(Cl)ccc2c1CCNCC2)Cc1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H20ClNOS.C4H6O4/c20-18-7-6-15-8-10-21-11-9-17(15)19(18)23-13-16(22)12-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,21H,8-13H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyGNGCUFNAUQKCLG-UHFFFAOYSA-N
MW463.98 g/mol
LogP3.87
Rot. Bonds8

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

butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one (PubChem CID 158307396) has the molecular formula C23H26ClNO5S and a molecular weight of 463.98 g/mol. Its IUPAC name is butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one.

Molecular Properties

Compound Namebutanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one
PubChem CID158307396
Molecular FormulaC23H26ClNO5S
Molecular Weight463.98 g/mol
Exact Mass463.12
IUPAC Namebutanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one
SMILESO=C(CSc1c(Cl)ccc2c1CCNCC2)Cc1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C19H20ClNOS.C4H6O4/c20-18-7-6-15-8-10-21-11-9-17(15)19(18)23-13-16(22)12-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,21H,8-13H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyGNGCUFNAUQKCLG-UHFFFAOYSA-N
XLogP3.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.98
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one?
The IUPAC name of butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one (CID 158307396) is butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one.
What is the SMILES notation for butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one?
The canonical SMILES for butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one is O=C(CSc1c(Cl)ccc2c1CCNCC2)Cc1ccccc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one?
The InChIKey is GNGCUFNAUQKCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNOS.C4H6O4/c20-18-7-6-15-8-10-21-11-9-17(15)19(18)23-13-16(22)12-14-4-2-1-3-5-14;5-3(6)1-2-4(7)8/h1-7,21H,8-13H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one?
butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one has a molecular weight of 463.98 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]-3-phenylpropan-2-one is sourced from PubChem (CID 158307396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).