prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate

C26H29ClN2OS — CID 143031216

IUPACprop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate
SMILESC=CC/N=C(\SCC=C)c1cccc2c1CCC1C2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C26H29ClN2OS/c1-4-12-28-26(31-14-5-2)20-8-6-7-19-18(20)9-10-23-25(19)21-16-24(30)22(27)15-17(21)11-13-29(23)3/h4-8,15-16,23,25,30H,1-2,9-14H2,3H3/b28-26-
InChIKeyBQKYXCMRFKTYGI-SGEDCAFJSA-N
MW453.05 g/mol
LogP5.83
Rot. Bonds5

About prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate

prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate (PubChem CID 143031216) has the molecular formula C26H29ClN2OS and a molecular weight of 453.05 g/mol. Its IUPAC name is prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate.

Molecular Properties

Compound Nameprop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate
PubChem CID143031216
Molecular FormulaC26H29ClN2OS
Molecular Weight453.05 g/mol
Exact Mass452.17
IUPAC Nameprop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate
SMILESC=CC/N=C(\SCC=C)c1cccc2c1CCC1C2c2cc(O)c(Cl)cc2CCN1C
InChIInChI=1S/C26H29ClN2OS/c1-4-12-28-26(31-14-5-2)20-8-6-7-19-18(20)9-10-23-25(19)21-16-24(30)22(27)15-17(21)11-13-29(23)3/h4-8,15-16,23,25,30H,1-2,9-14H2,3H3/b28-26-
InChIKeyBQKYXCMRFKTYGI-SGEDCAFJSA-N
XLogP5.83
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate?
The IUPAC name of prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate (CID 143031216) is prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate.
What is the SMILES notation for prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate?
The canonical SMILES for prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate is C=CC/N=C(\SCC=C)c1cccc2c1CCC1C2c2cc(O)c(Cl)cc2CCN1C.
What is the InChIKey of prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate?
The InChIKey is BQKYXCMRFKTYGI-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H29ClN2OS/c1-4-12-28-26(31-14-5-2)20-8-6-7-19-18(20)9-10-23-25(19)21-16-24(30)22(27)15-17(21)11-13-29(23)3/h4-8,15-16,23,25,30H,1-2,9-14H2,3H3/b28-26-.
What are the key properties of prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate?
prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate has a molecular weight of 453.05 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 11-chloro-12-hydroxy-7-methyl-N-prop-2-enyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carboximidothioate is sourced from PubChem (CID 143031216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).