7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine

C24H31ClN2S — CID 143097591

IUPAC7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=CCN1CCc2ccc(Cl)c(SCc3ccc(CCC(C)C)cn3)c2CC1
InChIInChI=1S/C24H31ClN2S/c1-4-13-27-14-11-20-8-10-23(25)24(22(20)12-15-27)28-17-21-9-7-19(16-26-21)6-5-18(2)3/h4,7-10,16,18H,1,5-6,11-15,17H2,2-3H3
InChIKeyZDJQCDWPMHIZMR-UHFFFAOYSA-N
MW415.05 g/mol
LogP6.20
Rot. Bonds8

About 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine

7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 143097591) has the molecular formula C24H31ClN2S and a molecular weight of 415.05 g/mol. Its IUPAC name is 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID143097591
Molecular FormulaC24H31ClN2S
Molecular Weight415.05 g/mol
Exact Mass414.19
IUPAC Name7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=CCN1CCc2ccc(Cl)c(SCc3ccc(CCC(C)C)cn3)c2CC1
InChIInChI=1S/C24H31ClN2S/c1-4-13-27-14-11-20-8-10-23(25)24(22(20)12-15-27)28-17-21-9-7-19(16-26-21)6-5-18(2)3/h4,7-10,16,18H,1,5-6,11-15,17H2,2-3H3
InChIKeyZDJQCDWPMHIZMR-UHFFFAOYSA-N
XLogP6.20
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.05
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine (CID 143097591) is 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine is C=CCN1CCc2ccc(Cl)c(SCc3ccc(CCC(C)C)cn3)c2CC1.
What is the InChIKey of 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ZDJQCDWPMHIZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2S/c1-4-13-27-14-11-20-8-10-23(25)24(22(20)12-15-27)28-17-21-9-7-19(16-26-21)6-5-18(2)3/h4,7-10,16,18H,1,5-6,11-15,17H2,2-3H3.
What are the key properties of 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 415.05 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[5-(3-methylbutyl)-2-pyridinyl]methylsulfanyl]-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 143097591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).