ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate

C16H22ClNO2S — CID 58073957

IUPACethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C16H22ClNO2S/c1-2-20-15(19)4-3-11-21-16-13-8-10-18-9-7-12(13)5-6-14(16)17/h5-6,18H,2-4,7-11H2,1H3
InChIKeyQUBBXDNIZPFQLL-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.46
Rot. Bonds6

About ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate

ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate (PubChem CID 58073957) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate
PubChem CID58073957
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Nameethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C16H22ClNO2S/c1-2-20-15(19)4-3-11-21-16-13-8-10-18-9-7-12(13)5-6-14(16)17/h5-6,18H,2-4,7-11H2,1H3
InChIKeyQUBBXDNIZPFQLL-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate (CID 58073957) is ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate is CCOC(=O)CCCSc1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate?
The InChIKey is QUBBXDNIZPFQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-2-20-15(19)4-3-11-21-16-13-8-10-18-9-7-12(13)5-6-14(16)17/h5-6,18H,2-4,7-11H2,1H3.
What are the key properties of ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate?
ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate has a molecular weight of 327.88 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]butanoate is sourced from PubChem (CID 58073957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).